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_P11notfixed-900b5121/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: 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: 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_P11notfixed-900b5121/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: 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: 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_P11notfixed-900b5121/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: 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: 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_P11notfixed-900b5121/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: 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: 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_P11notfixed-900b5121/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: 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: 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_P11notfixed-900b5121/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: 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: 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_P11notfixed-900b5121/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: 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: 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_P11notfixed-900b5121/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: 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: 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_P11notfixed-900b5121/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: 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: 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_P11notfixed-900b5121/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: 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: 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: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -639.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289545 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -128.808 Base-Backbone interact. energy: 17.132 local terms energy: -167.623492 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -747.876293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.876293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.876293 (E_RNA) where: Base-Base interactions energy: -414.134 where: short stacking energy: -161.256 Base-Backbone interact. energy: 1.518 local terms energy: -209.259926 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -45.425 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -741.742559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.742559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.742559 (E_RNA) where: Base-Base interactions energy: -411.122 where: short stacking energy: -162.663 Base-Backbone interact. energy: 2.044 local terms energy: -206.664115 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -46.604 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -734.365426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.365426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.365426 (E_RNA) where: Base-Base interactions energy: -407.415 where: short stacking energy: -156.317 Base-Backbone interact. energy: 6.725 local terms energy: -207.675266 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -44.482 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -741.636856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.636856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.636856 (E_RNA) where: Base-Base interactions energy: -405.961 where: short stacking energy: -156.234 Base-Backbone interact. energy: 2.752 local terms energy: -212.428247 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -47.072 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -735.287579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.287579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.287579 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -158.253 Base-Backbone interact. energy: 7.706 local terms energy: -211.638136 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -45.271 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -730.663430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.663430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.663430 (E_RNA) where: Base-Base interactions energy: -400.826 where: short stacking energy: -152.510 Base-Backbone interact. energy: 6.543 local terms energy: -210.380082 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -33.629 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -730.535970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.535970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.535970 (E_RNA) where: Base-Base interactions energy: -406.256 where: short stacking energy: -156.533 Base-Backbone interact. energy: 4.479 local terms energy: -202.758890 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -46.203 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -730.215668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.215668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.215668 (E_RNA) where: Base-Base interactions energy: -403.325 where: short stacking energy: -157.217 Base-Backbone interact. energy: 5.965 local terms energy: -206.855562 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -32.871 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -726.781273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.781273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.581273 (E_RNA) where: Base-Base interactions energy: -403.084 where: short stacking energy: -158.868 Base-Backbone interact. energy: 4.428 local terms energy: -203.925472 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -717.120272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.120272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.120272 (E_RNA) where: Base-Base interactions energy: -394.479 where: short stacking energy: -150.151 Base-Backbone interact. energy: 3.587 local terms energy: -200.227621 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -32.504 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -747.318084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.318084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.318084 (E_RNA) where: Base-Base interactions energy: -413.760 where: short stacking energy: -158.371 Base-Backbone interact. energy: 2.921 local terms energy: -210.479546 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -45.097 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -740.331448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.331448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.331448 (E_RNA) where: Base-Base interactions energy: -408.863 where: short stacking energy: -161.822 Base-Backbone interact. energy: 1.418 local terms energy: -206.886488 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -44.831 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -742.981100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.981100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.981100 (E_RNA) where: Base-Base interactions energy: -412.277 where: short stacking energy: -151.036 Base-Backbone interact. energy: 4.246 local terms energy: -208.949627 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -44.689 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -722.783232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.783232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.783232 (E_RNA) where: Base-Base interactions energy: -396.981 where: short stacking energy: -157.541 Base-Backbone interact. energy: 4.714 local terms energy: -204.516290 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -42.521 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -733.393019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.393019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.393019 (E_RNA) where: Base-Base interactions energy: -405.426 where: short stacking energy: -158.866 Base-Backbone interact. energy: 4.372 local terms energy: -206.339224 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -32.499 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -724.659670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.659670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659670 (E_RNA) where: Base-Base interactions energy: -399.194 where: short stacking energy: -150.370 Base-Backbone interact. energy: 0.451 local terms energy: -199.916035 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -43.040 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -733.527426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.527426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.527426 (E_RNA) where: Base-Base interactions energy: -403.102 where: short stacking energy: -149.930 Base-Backbone interact. energy: 3.776 local terms energy: -208.200776 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -45.529 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -720.242731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.242731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.242731 (E_RNA) where: Base-Base interactions energy: -394.847 where: short stacking energy: -155.245 Base-Backbone interact. energy: 7.716 local terms energy: -207.111814 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -45.401 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -722.600330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.600330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.600330 (E_RNA) where: Base-Base interactions energy: -396.288 where: short stacking energy: -152.581 Base-Backbone interact. energy: 2.014 local terms energy: -202.326163 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -26.419 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -716.486907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.486907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.486907 (E_RNA) where: Base-Base interactions energy: -397.254 where: short stacking energy: -149.830 Base-Backbone interact. energy: 7.896 local terms energy: -201.129064 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -33.042 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -746.634247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.634247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.634247 (E_RNA) where: Base-Base interactions energy: -418.153 where: short stacking energy: -158.013 Base-Backbone interact. energy: 5.642 local terms energy: -208.123365 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -45.470 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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -732.899412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.899412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.899412 (E_RNA) where: Base-Base interactions energy: -408.258 where: short stacking energy: -153.429 Base-Backbone interact. energy: 3.359 local terms energy: -202.000083 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -42.629 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -737.779946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.779946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.779946 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -155.866 Base-Backbone interact. energy: 5.544 local terms energy: -208.409839 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -32.486 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -736.580063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.580063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.580063 (E_RNA) where: Base-Base interactions energy: -420.961 where: short stacking energy: -158.043 Base-Backbone interact. energy: 7.546 local terms energy: -197.165769 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -30.801 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: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -728.637081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.637081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.637081 (E_RNA) where: Base-Base interactions energy: -398.179 where: short stacking energy: -151.242 Base-Backbone interact. energy: 1.105 local terms energy: -205.562447 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -33.636 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -736.537333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.537333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.537333 (E_RNA) where: Base-Base interactions energy: -417.069 where: short stacking energy: -153.630 Base-Backbone interact. energy: 7.955 local terms energy: -201.423432 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -42.978 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -729.937244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.937244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.937244 (E_RNA) where: Base-Base interactions energy: -400.247 where: short stacking energy: -157.875 Base-Backbone interact. energy: 7.985 local terms energy: -211.675303 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -32.076 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -716.393655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.393655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.393655 (E_RNA) where: Base-Base interactions energy: -395.649 where: short stacking energy: -151.404 Base-Backbone interact. energy: 2.413 local terms energy: -197.157504 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -38.911 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -717.885737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.885737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.885737 (E_RNA) where: Base-Base interactions energy: -394.622 where: short stacking energy: -151.775 Base-Backbone interact. energy: 8.086 local terms energy: -205.349767 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -42.826 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -722.718188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.718188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.718188 (E_RNA) where: Base-Base interactions energy: -397.443 where: short stacking energy: -154.965 Base-Backbone interact. energy: 2.407 local terms energy: -201.681971 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -31.298 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -749.597315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.597315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.597315 (E_RNA) where: Base-Base interactions energy: -422.227 where: short stacking energy: -157.978 Base-Backbone interact. energy: 8.701 local terms energy: -210.070585 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -32.422 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: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -744.186169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.186169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.186169 (E_RNA) where: Base-Base interactions energy: -416.436 where: short stacking energy: -160.890 Base-Backbone interact. energy: 4.411 local terms energy: -206.160397 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -39.979 flat angles P-C4'-P energy: -33.985 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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -740.584153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.584153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.584153 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -157.822 Base-Backbone interact. energy: 4.552 local terms energy: -213.828428 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -46.189 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -739.927079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.927079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.927079 (E_RNA) where: Base-Base interactions energy: -415.381 where: short stacking energy: -153.419 Base-Backbone interact. energy: 7.705 local terms energy: -206.251889 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -32.741 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: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -724.282466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.282466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.282466 (E_RNA) where: Base-Base interactions energy: -397.469 where: short stacking energy: -151.256 Base-Backbone interact. energy: 7.990 local terms energy: -208.802961 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -43.112 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: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -723.628189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.628189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.428189 (E_RNA) where: Base-Base interactions energy: -403.318 where: short stacking energy: -154.538 Base-Backbone interact. energy: 7.932 local terms energy: -204.041971 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -733.970289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.970289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.970289 (E_RNA) where: Base-Base interactions energy: -419.789 where: short stacking energy: -153.948 Base-Backbone interact. energy: 11.567 local terms energy: -199.748571 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -34.534 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -716.276035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.276035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.076035 (E_RNA) where: Base-Base interactions energy: -391.789 where: short stacking energy: -154.112 Base-Backbone interact. energy: 8.099 local terms energy: -208.385319 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -722.939534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.939534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.939534 (E_RNA) where: Base-Base interactions energy: -399.707 where: short stacking energy: -147.830 Base-Backbone interact. energy: 7.263 local terms energy: -204.495478 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -33.552 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -733.470483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.470483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.470483 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -150.674 Base-Backbone interact. energy: 7.756 local terms energy: -203.915599 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -42.029 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: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -749.815938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.815938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.815938 (E_RNA) where: Base-Base interactions energy: -421.927 where: short stacking energy: -155.380 Base-Backbone interact. energy: 7.880 local terms energy: -209.769618 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -43.899 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: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -740.086578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.086578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.086578 (E_RNA) where: Base-Base interactions energy: -415.510 where: short stacking energy: -162.582 Base-Backbone interact. energy: 7.962 local terms energy: -206.538709 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -45.374 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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -735.813401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.813401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.813401 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -154.789 Base-Backbone interact. energy: 7.700 local terms energy: -204.780142 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -45.319 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: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -733.088311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.088311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.088311 (E_RNA) where: Base-Base interactions energy: -406.849 where: short stacking energy: -159.035 Base-Backbone interact. energy: 2.089 local terms energy: -202.327930 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -44.851 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: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -737.399745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.399745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.399745 (E_RNA) where: Base-Base interactions energy: -414.000 where: short stacking energy: -154.969 Base-Backbone interact. energy: 7.906 local terms energy: -205.306035 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -32.780 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: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -734.272721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.272721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.872721 (E_RNA) where: Base-Base interactions energy: -408.795 where: short stacking energy: -157.130 Base-Backbone interact. energy: 2.731 local terms energy: -205.808292 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -45.562 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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -712.645433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.645433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.645433 (E_RNA) where: Base-Base interactions energy: -387.668 where: short stacking energy: -149.001 Base-Backbone interact. energy: 7.842 local terms energy: -206.819245 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -33.151 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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -728.129282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.129282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.129282 (E_RNA) where: Base-Base interactions energy: -393.770 where: short stacking energy: -155.164 Base-Backbone interact. energy: 1.823 local terms energy: -210.182664 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -33.721 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: 6 Temperature: 1.300000 Total energy: -727.248966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.248966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.248966 (E_RNA) where: Base-Base interactions energy: -404.887 where: short stacking energy: -159.086 Base-Backbone interact. energy: 3.376 local terms energy: -199.737415 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -46.527 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: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -713.388758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.388758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.388758 (E_RNA) where: Base-Base interactions energy: -391.723 where: short stacking energy: -154.346 Base-Backbone interact. energy: 1.880 local terms energy: -197.546031 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -40.998 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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -752.377024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.377024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.377024 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -158.971 Base-Backbone interact. energy: 8.723 local terms energy: -211.605828 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -34.933 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: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -741.464095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.464095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.464095 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -160.436 Base-Backbone interact. energy: 6.345 local terms energy: -210.818522 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -45.666 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: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -732.045007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.045007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.045007 (E_RNA) where: Base-Base interactions energy: -405.171 where: short stacking energy: -157.123 Base-Backbone interact. energy: 1.420 local terms energy: -202.294016 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -33.269 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: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -740.172251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.172251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.972251 (E_RNA) where: Base-Base interactions energy: -407.524 where: short stacking energy: -156.745 Base-Backbone interact. energy: 3.334 local terms energy: -211.782202 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -727.069591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.069591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.069591 (E_RNA) where: Base-Base interactions energy: -400.878 where: short stacking energy: -157.977 Base-Backbone interact. energy: 7.879 local terms energy: -208.071424 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -33.780 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -722.849221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.849221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.849221 (E_RNA) where: Base-Base interactions energy: -399.690 where: short stacking energy: -154.593 Base-Backbone interact. energy: 7.594 local terms energy: -204.753271 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -31.344 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: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -722.798046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.798046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.798046 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -157.950 Base-Backbone interact. energy: 1.635 local terms energy: -197.544013 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -44.864 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: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -728.278443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.278443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.078443 (E_RNA) where: Base-Base interactions energy: -406.243 where: short stacking energy: -153.803 Base-Backbone interact. energy: 2.784 local terms energy: -200.619393 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -722.039216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.039216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039216 (E_RNA) where: Base-Base interactions energy: -396.784 where: short stacking energy: -154.498 Base-Backbone interact. energy: 7.475 local terms energy: -206.730241 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -44.396 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: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -718.737648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.737648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.737648 (E_RNA) where: Base-Base interactions energy: -397.819 where: short stacking energy: -154.933 Base-Backbone interact. energy: 7.984 local terms energy: -202.902854 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -44.948 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: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -744.247069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.247069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.247069 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -165.177 Base-Backbone interact. energy: 7.884 local terms energy: -208.138251 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -32.831 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -746.229265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.229265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.229265 (E_RNA) where: Base-Base interactions energy: -423.199 where: short stacking energy: -157.704 Base-Backbone interact. energy: 7.897 local terms energy: -204.927374 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -44.383 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: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -736.062144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.062144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.062144 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -162.468 Base-Backbone interact. energy: 4.846 local terms energy: -210.606829 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -47.247 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: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -746.020306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.020306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.020306 (E_RNA) where: Base-Base interactions energy: -412.891 where: short stacking energy: -165.429 Base-Backbone interact. energy: 2.005 local terms energy: -209.133984 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -46.274 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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -731.659709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.659709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.659709 (E_RNA) where: Base-Base interactions energy: -405.731 where: short stacking energy: -149.551 Base-Backbone interact. energy: 2.521 local terms energy: -202.449771 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -39.526 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: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -739.982814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.982814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.982814 (E_RNA) where: Base-Base interactions energy: -412.700 where: short stacking energy: -151.880 Base-Backbone interact. energy: 8.083 local terms energy: -209.365995 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -42.986 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: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -736.265840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.265840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.265840 (E_RNA) where: Base-Base interactions energy: -405.604 where: short stacking energy: -160.641 Base-Backbone interact. energy: 1.629 local terms energy: -206.291502 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -45.005 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: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -722.848003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.848003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.848003 (E_RNA) where: Base-Base interactions energy: -396.914 where: short stacking energy: -155.866 Base-Backbone interact. energy: 7.967 local terms energy: -207.901435 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -33.202 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: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -720.148190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.148190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.148190 (E_RNA) where: Base-Base interactions energy: -397.214 where: short stacking energy: -145.329 Base-Backbone interact. energy: 2.814 local terms energy: -199.747936 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -41.939 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: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -722.000725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.000725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.000725 (E_RNA) where: Base-Base interactions energy: -403.324 where: short stacking energy: -147.019 Base-Backbone interact. energy: 7.468 local terms energy: -200.145150 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -31.391 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: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -741.767488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.767488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.767488 (E_RNA) where: Base-Base interactions energy: -417.863 where: short stacking energy: -164.695 Base-Backbone interact. energy: 8.590 local terms energy: -206.494737 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -31.215 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -745.706632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.706632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.706632 (E_RNA) where: Base-Base interactions energy: -413.319 where: short stacking energy: -159.266 Base-Backbone interact. energy: 5.793 local terms energy: -212.181104 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -30.666 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -741.148898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.148898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.148898 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -152.781 Base-Backbone interact. energy: 7.659 local terms energy: -207.787966 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -42.061 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: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -740.824352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.824352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.824352 (E_RNA) where: Base-Base interactions energy: -408.280 where: short stacking energy: -161.282 Base-Backbone interact. energy: 4.351 local terms energy: -210.895734 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -44.765 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: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -740.641730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.641730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.641730 (E_RNA) where: Base-Base interactions energy: -405.210 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.738 local terms energy: -208.693231 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -32.379 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: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -733.319817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.319817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.319817 (E_RNA) where: Base-Base interactions energy: -398.989 where: short stacking energy: -150.506 Base-Backbone interact. energy: 1.902 local terms energy: -210.233229 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -43.845 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: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -728.950602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.950602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.950602 (E_RNA) where: Base-Base interactions energy: -405.812 where: short stacking energy: -162.034 Base-Backbone interact. energy: 5.180 local terms energy: -202.318102 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -44.756 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: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -728.583709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.583709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.583709 (E_RNA) where: Base-Base interactions energy: -399.510 where: short stacking energy: -152.507 Base-Backbone interact. energy: 2.725 local terms energy: -205.798998 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -31.714 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: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -709.435744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.435744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.435744 (E_RNA) where: Base-Base interactions energy: -388.970 where: short stacking energy: -150.352 Base-Backbone interact. energy: 3.617 local terms energy: -198.082099 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -29.939 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: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -723.053674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.053674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.053674 (E_RNA) where: Base-Base interactions energy: -398.310 where: short stacking energy: -147.048 Base-Backbone interact. energy: 1.755 local terms energy: -200.498756 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -39.448 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: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -743.829838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.829838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.829838 (E_RNA) where: Base-Base interactions energy: -417.467 where: short stacking energy: -160.061 Base-Backbone interact. energy: 7.826 local terms energy: -208.188807 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -46.303 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -728.816304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.816304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.816304 (E_RNA) where: Base-Base interactions energy: -402.814 where: short stacking energy: -154.089 Base-Backbone interact. energy: 10.092 local terms energy: -210.094447 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -42.132 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: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -749.486374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.486374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.486374 (E_RNA) where: Base-Base interactions energy: -422.708 where: short stacking energy: -156.602 Base-Backbone interact. energy: 8.313 local terms energy: -209.091897 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -43.285 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -732.153463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.153463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.153463 (E_RNA) where: Base-Base interactions energy: -408.634 where: short stacking energy: -162.407 Base-Backbone interact. energy: 8.588 local terms energy: -206.107478 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -45.923 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: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -724.982986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.982986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.982986 (E_RNA) where: Base-Base interactions energy: -396.744 where: short stacking energy: -156.005 Base-Backbone interact. energy: 7.863 local terms energy: -210.102221 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -31.175 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: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -733.516646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.516646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.516646 (E_RNA) where: Base-Base interactions energy: -404.416 where: short stacking energy: -156.055 Base-Backbone interact. energy: 1.928 local terms energy: -205.028739 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -31.551 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: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -736.012797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.012797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.012797 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -152.846 Base-Backbone interact. energy: 3.194 local terms energy: -201.170482 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -28.108 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: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -716.747365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.747365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.747365 (E_RNA) where: Base-Base interactions energy: -394.843 where: short stacking energy: -154.576 Base-Backbone interact. energy: 2.307 local terms energy: -198.211163 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -38.930 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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -719.465745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.465745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.465745 (E_RNA) where: Base-Base interactions energy: -394.911 where: short stacking energy: -154.011 Base-Backbone interact. energy: 2.420 local terms energy: -200.974993 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -42.372 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: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -717.214530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.214530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.214530 (E_RNA) where: Base-Base interactions energy: -389.339 where: short stacking energy: -152.671 Base-Backbone interact. energy: 2.213 local terms energy: -204.088499 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -31.069 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: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -742.605181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.605181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.605181 (E_RNA) where: Base-Base interactions energy: -415.856 where: short stacking energy: -161.722 Base-Backbone interact. energy: 7.790 local terms energy: -208.539814 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -44.253 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: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -742.365864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.365864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.365864 (E_RNA) where: Base-Base interactions energy: -416.069 where: short stacking energy: -151.821 Base-Backbone interact. energy: 8.304 local terms energy: -208.600646 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -41.328 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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -737.542973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.542973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.542973 (E_RNA) where: Base-Base interactions energy: -410.084 where: short stacking energy: -159.130 Base-Backbone interact. energy: 3.278 local terms energy: -204.736752 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -44.434 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: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -734.756949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.756949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.756949 (E_RNA) where: Base-Base interactions energy: -407.744 where: short stacking energy: -158.864 Base-Backbone interact. energy: 7.922 local terms energy: -208.935428 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -32.149 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: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -730.055437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.055437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.055437 (E_RNA) where: Base-Base interactions energy: -410.982 where: short stacking energy: -148.312 Base-Backbone interact. energy: 9.225 local terms energy: -202.298590 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -28.318 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: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -727.502804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.502804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.502804 (E_RNA) where: Base-Base interactions energy: -402.063 where: short stacking energy: -155.240 Base-Backbone interact. energy: 1.786 local terms energy: -201.226212 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -32.829 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: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -734.040107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.040107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.040107 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -158.499 Base-Backbone interact. energy: 1.242 local terms energy: -198.260769 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -44.060 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: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -724.061583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.061583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.061583 (E_RNA) where: Base-Base interactions energy: -404.445 where: short stacking energy: -149.110 Base-Backbone interact. energy: 7.928 local terms energy: -201.544818 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -29.485 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: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -723.037798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.037798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.037798 (E_RNA) where: Base-Base interactions energy: -404.551 where: short stacking energy: -148.972 Base-Backbone interact. energy: 5.370 local terms energy: -197.857024 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -41.749 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: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -730.153049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.153049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.153049 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -154.494 Base-Backbone interact. energy: 7.580 local terms energy: -201.452854 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -40.394 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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -739.048805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.048805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.048805 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -158.840 Base-Backbone interact. energy: 8.513 local terms energy: -207.249703 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -34.054 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: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -744.966833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.966833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.966833 (E_RNA) where: Base-Base interactions energy: -421.906 where: short stacking energy: -156.896 Base-Backbone interact. energy: 8.375 local terms energy: -205.436459 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -31.573 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: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -733.149885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.149885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.149885 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -158.870 Base-Backbone interact. energy: 8.495 local terms energy: -201.123788 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -29.935 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: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -745.044653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.044653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.044653 (E_RNA) where: Base-Base interactions energy: -414.075 where: short stacking energy: -162.380 Base-Backbone interact. energy: 1.726 local terms energy: -206.696552 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -46.956 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: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -730.611311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.611311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611311 (E_RNA) where: Base-Base interactions energy: -399.901 where: short stacking energy: -153.502 Base-Backbone interact. energy: 1.715 local terms energy: -206.425160 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -45.596 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: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -725.492702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.492702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.492702 (E_RNA) where: Base-Base interactions energy: -406.566 where: short stacking energy: -162.922 Base-Backbone interact. energy: 8.451 local terms energy: -201.377372 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -41.000 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: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -717.260781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.260781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.260781 (E_RNA) where: Base-Base interactions energy: -393.326 where: short stacking energy: -151.091 Base-Backbone interact. energy: 5.485 local terms energy: -203.418897 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -41.401 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: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -730.845610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.845610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.845610 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -154.455 Base-Backbone interact. energy: 7.927 local terms energy: -208.446499 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -45.208 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: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -716.850505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.850505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.850505 (E_RNA) where: Base-Base interactions energy: -392.576 where: short stacking energy: -147.754 Base-Backbone interact. energy: 7.925 local terms energy: -206.199284 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -42.005 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: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -711.674589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.674589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.674589 (E_RNA) where: Base-Base interactions energy: -391.462 where: short stacking energy: -150.852 Base-Backbone interact. energy: 4.456 local terms energy: -198.668107 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -44.116 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: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -738.503015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.503015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.503015 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -151.077 Base-Backbone interact. energy: 7.930 local terms energy: -206.169187 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -43.833 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: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -738.688315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.688315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.688315 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -154.007 Base-Backbone interact. energy: 7.983 local terms energy: -202.243568 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -31.150 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: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -729.049844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.049844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.049844 (E_RNA) where: Base-Base interactions energy: -402.948 where: short stacking energy: -148.573 Base-Backbone interact. energy: 9.204 local terms energy: -209.305765 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -34.533 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: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -740.037533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.037533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.037533 (E_RNA) where: Base-Base interactions energy: -408.580 where: short stacking energy: -151.388 Base-Backbone interact. energy: 3.001 local terms energy: -208.458444 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -35.195 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -727.734008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.734008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.734008 (E_RNA) where: Base-Base interactions energy: -401.407 where: short stacking energy: -151.569 Base-Backbone interact. energy: 1.443 local terms energy: -201.770095 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -33.112 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: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -728.612273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.612273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.612273 (E_RNA) where: Base-Base interactions energy: -406.059 where: short stacking energy: -155.717 Base-Backbone interact. energy: 4.272 local terms energy: -200.825028 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -39.456 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -31.295 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: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -719.952356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.952356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.952356 (E_RNA) where: Base-Base interactions energy: -396.541 where: short stacking energy: -151.085 Base-Backbone interact. energy: 7.741 local terms energy: -205.152989 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -41.355 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -716.411703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.411703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.411703 (E_RNA) where: Base-Base interactions energy: -399.282 where: short stacking energy: -155.907 Base-Backbone interact. energy: 8.544 local terms energy: -199.673024 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -41.053 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: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -720.274841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.274841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.274841 (E_RNA) where: Base-Base interactions energy: -401.411 where: short stacking energy: -156.236 Base-Backbone interact. energy: 7.769 local terms energy: -200.632989 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -42.402 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: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -715.838707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.838707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.838707 (E_RNA) where: Base-Base interactions energy: -385.268 where: short stacking energy: -147.450 Base-Backbone interact. energy: 1.604 local terms energy: -206.174585 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -42.099 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: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -744.970509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.970509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.970509 (E_RNA) where: Base-Base interactions energy: -419.722 where: short stacking energy: -154.881 Base-Backbone interact. energy: 8.028 local terms energy: -207.276627 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -34.198 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: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -738.572037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.572037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.572037 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -156.281 Base-Backbone interact. energy: 5.353 local terms energy: -206.798381 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -45.447 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: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -749.696417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.696417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.696417 (E_RNA) where: Base-Base interactions energy: -423.873 where: short stacking energy: -156.835 Base-Backbone interact. energy: 2.634 local terms energy: -202.457497 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -28.677 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -734.250250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.250250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.250250 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -162.742 Base-Backbone interact. energy: 1.697 local terms energy: -203.789556 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -33.679 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: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -740.999264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.999264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.999264 (E_RNA) where: Base-Base interactions energy: -412.892 where: short stacking energy: -156.566 Base-Backbone interact. energy: 0.995 local terms energy: -203.101539 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -45.718 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: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -728.522801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.522801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.522801 (E_RNA) where: Base-Base interactions energy: -399.227 where: short stacking energy: -156.970 Base-Backbone interact. energy: 0.610 local terms energy: -203.905757 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -33.596 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: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -724.548290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.548290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.548290 (E_RNA) where: Base-Base interactions energy: -407.555 where: short stacking energy: -148.007 Base-Backbone interact. energy: 10.303 local terms energy: -201.296367 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -31.028 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: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -720.688179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.688179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.488179 (E_RNA) where: Base-Base interactions energy: -393.170 where: short stacking energy: -148.407 Base-Backbone interact. energy: 1.977 local terms energy: -205.294896 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -722.493518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.493518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.493518 (E_RNA) where: Base-Base interactions energy: -390.969 where: short stacking energy: -154.160 Base-Backbone interact. energy: 3.426 local terms energy: -208.950801 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -46.469 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: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -723.066805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.066805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.066805 (E_RNA) where: Base-Base interactions energy: -392.788 where: short stacking energy: -154.024 Base-Backbone interact. energy: 0.545 local terms energy: -204.822984 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -43.889 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: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -743.790467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.790467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.790467 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -165.381 Base-Backbone interact. energy: 7.576 local terms energy: -209.011718 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -33.996 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: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -744.223939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.223939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.223939 (E_RNA) where: Base-Base interactions energy: -409.389 where: short stacking energy: -156.657 Base-Backbone interact. energy: 1.843 local terms energy: -210.677700 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -34.853 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: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -743.442165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.442165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.442165 (E_RNA) where: Base-Base interactions energy: -410.264 where: short stacking energy: -156.466 Base-Backbone interact. energy: 2.226 local terms energy: -209.403467 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -43.621 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: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -741.774373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.774373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.774373 (E_RNA) where: Base-Base interactions energy: -406.236 where: short stacking energy: -155.897 Base-Backbone interact. energy: 1.998 local terms energy: -211.536340 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -45.091 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: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -733.120771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.120771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.120771 (E_RNA) where: Base-Base interactions energy: -406.452 where: short stacking energy: -156.348 Base-Backbone interact. energy: 7.762 local terms energy: -208.430918 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -33.032 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: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -729.314359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.314359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.314359 (E_RNA) where: Base-Base interactions energy: -407.022 where: short stacking energy: -158.596 Base-Backbone interact. energy: 7.875 local terms energy: -204.166994 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -42.735 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: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -724.397086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.397086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.397086 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -156.160 Base-Backbone interact. energy: 7.571 local terms energy: -199.753241 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -45.636 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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -722.154602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.154602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.154602 (E_RNA) where: Base-Base interactions energy: -396.971 where: short stacking energy: -150.540 Base-Backbone interact. energy: 1.943 local terms energy: -201.125907 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -32.907 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: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -724.088651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.088651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.088651 (E_RNA) where: Base-Base interactions energy: -402.083 where: short stacking energy: -145.090 Base-Backbone interact. energy: 7.770 local terms energy: -203.775527 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -41.806 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: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -720.357292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.357292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357292 (E_RNA) where: Base-Base interactions energy: -390.313 where: short stacking energy: -151.639 Base-Backbone interact. energy: 2.776 local terms energy: -206.820702 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -42.636 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: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -743.143976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.143976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.143976 (E_RNA) where: Base-Base interactions energy: -421.147 where: short stacking energy: -158.625 Base-Backbone interact. energy: 7.807 local terms energy: -203.804253 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -31.391 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: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -746.955861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.955861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.955861 (E_RNA) where: Base-Base interactions energy: -411.551 where: short stacking energy: -159.233 Base-Backbone interact. energy: 1.025 local terms energy: -210.429805 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -43.838 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: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -741.644676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.644676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.644676 (E_RNA) where: Base-Base interactions energy: -406.574 where: short stacking energy: -159.725 Base-Backbone interact. energy: 2.444 local terms energy: -211.514465 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -42.947 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: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -739.812982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.812982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.812982 (E_RNA) where: Base-Base interactions energy: -409.653 where: short stacking energy: -161.428 Base-Backbone interact. energy: 2.488 local terms energy: -206.647963 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -45.285 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: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -733.909877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.909877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.909877 (E_RNA) where: Base-Base interactions energy: -406.576 where: short stacking energy: -159.977 Base-Backbone interact. energy: 8.230 local terms energy: -209.563985 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -32.887 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: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -723.362975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.362975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.362975 (E_RNA) where: Base-Base interactions energy: -400.581 where: short stacking energy: -153.461 Base-Backbone interact. energy: 8.003 local terms energy: -204.785199 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -44.290 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: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -729.183273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.183273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.183273 (E_RNA) where: Base-Base interactions energy: -398.582 where: short stacking energy: -147.575 Base-Backbone interact. energy: 1.818 local terms energy: -206.418767 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -32.861 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: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -725.328105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.328105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.328105 (E_RNA) where: Base-Base interactions energy: -389.857 where: short stacking energy: -153.429 Base-Backbone interact. energy: 2.240 local terms energy: -211.711544 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -46.837 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: 16 Temperature: 1.300000 Total energy: -723.312741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.312741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.312741 (E_RNA) where: Base-Base interactions energy: -395.672 where: short stacking energy: -150.369 Base-Backbone interact. energy: 4.730 local terms energy: -206.370632 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -31.392 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: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -720.994249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.994249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.994249 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -154.650 Base-Backbone interact. energy: 1.487 local terms energy: -203.393954 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -44.279 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: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -741.066839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.066839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.066839 (E_RNA) where: Base-Base interactions energy: -416.189 where: short stacking energy: -160.199 Base-Backbone interact. energy: 7.639 local terms energy: -206.517022 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -45.114 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: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -745.995325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.995325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.995325 (E_RNA) where: Base-Base interactions energy: -409.483 where: short stacking energy: -161.764 Base-Backbone interact. energy: 1.952 local terms energy: -212.463819 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -46.640 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: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -744.991669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.991669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.991669 (E_RNA) where: Base-Base interactions energy: -411.745 where: short stacking energy: -159.701 Base-Backbone interact. energy: 1.991 local terms energy: -209.237903 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -45.386 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: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -728.754389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.754389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.754389 (E_RNA) where: Base-Base interactions energy: -396.935 where: short stacking energy: -149.179 Base-Backbone interact. energy: 2.459 local terms energy: -208.278567 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -33.074 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: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -737.476262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.476262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.476262 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -159.544 Base-Backbone interact. energy: 2.284 local terms energy: -206.746598 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -46.414 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: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -728.766423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.766423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.766423 (E_RNA) where: Base-Base interactions energy: -408.869 where: short stacking energy: -162.680 Base-Backbone interact. energy: 8.332 local terms energy: -202.229484 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -41.296 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: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -718.925549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.925549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.925549 (E_RNA) where: Base-Base interactions energy: -397.269 where: short stacking energy: -154.669 Base-Backbone interact. energy: 7.507 local terms energy: -203.164003 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -28.520 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: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -732.090339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.090339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.090339 (E_RNA) where: Base-Base interactions energy: -402.482 where: short stacking energy: -153.515 Base-Backbone interact. energy: -0.631 local terms energy: -202.978108 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -41.317 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: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -711.980836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.980836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.580836 (E_RNA) where: Base-Base interactions energy: -393.771 where: short stacking energy: -156.132 Base-Backbone interact. energy: 2.216 local terms energy: -198.025750 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -45.660 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: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -717.240424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.240424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.240424 (E_RNA) where: Base-Base interactions energy: -394.655 where: short stacking energy: -149.344 Base-Backbone interact. energy: 2.698 local terms energy: -199.283421 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -26.852 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: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -750.269362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.269362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.269362 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -164.948 Base-Backbone interact. energy: 0.547 local terms energy: -207.178880 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -31.242 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: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -744.074082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.074082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.074082 (E_RNA) where: Base-Base interactions energy: -415.095 where: short stacking energy: -164.722 Base-Backbone interact. energy: 1.074 local terms energy: -204.052536 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -33.436 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: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -726.484748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.484748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.484748 (E_RNA) where: Base-Base interactions energy: -401.543 where: short stacking energy: -160.588 Base-Backbone interact. energy: 1.826 local terms energy: -200.767876 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -41.519 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: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -729.166993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.166993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.166993 (E_RNA) where: Base-Base interactions energy: -403.558 where: short stacking energy: -153.827 Base-Backbone interact. energy: 9.299 local terms energy: -208.908651 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -42.635 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: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -737.019405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.019405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.019405 (E_RNA) where: Base-Base interactions energy: -406.746 where: short stacking energy: -157.975 Base-Backbone interact. energy: 0.943 local terms energy: -205.215981 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -29.722 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: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -722.620345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.620345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.620345 (E_RNA) where: Base-Base interactions energy: -395.906 where: short stacking energy: -149.297 Base-Backbone interact. energy: 1.765 local terms energy: -202.479301 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -39.728 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: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -722.709196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.709196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.709196 (E_RNA) where: Base-Base interactions energy: -395.284 where: short stacking energy: -154.242 Base-Backbone interact. energy: 4.208 local terms energy: -205.633713 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -32.582 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: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -733.196047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.196047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.196047 (E_RNA) where: Base-Base interactions energy: -407.479 where: short stacking energy: -159.112 Base-Backbone interact. energy: 5.331 local terms energy: -205.047475 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -41.584 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: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -718.051489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.051489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.051489 (E_RNA) where: Base-Base interactions energy: -393.384 where: short stacking energy: -154.287 Base-Backbone interact. energy: 3.374 local terms energy: -202.041602 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -33.243 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: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -707.060929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.060929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.060929 (E_RNA) where: Base-Base interactions energy: -381.983 where: short stacking energy: -144.354 Base-Backbone interact. energy: 1.767 local terms energy: -200.844588 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -41.676 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: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -747.247946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.247946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.247946 (E_RNA) where: Base-Base interactions energy: -413.004 where: short stacking energy: -162.353 Base-Backbone interact. energy: 3.143 local terms energy: -211.386980 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -46.016 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: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -747.481426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.481426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.481426 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -162.104 Base-Backbone interact. energy: 2.057 local terms energy: -210.681054 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -46.640 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: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -739.438956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.438956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.438956 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -161.810 Base-Backbone interact. energy: 0.972 local terms energy: -209.245992 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -34.185 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: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -734.929922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.929922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.929922 (E_RNA) where: Base-Base interactions energy: -402.953 where: short stacking energy: -156.438 Base-Backbone interact. energy: 5.106 local terms energy: -211.083799 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -46.235 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: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -737.946922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.946922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.946922 (E_RNA) where: Base-Base interactions energy: -408.794 where: short stacking energy: -160.356 Base-Backbone interact. energy: 2.857 local terms energy: -206.009296 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -30.359 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: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -740.053794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.053794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.053794 (E_RNA) where: Base-Base interactions energy: -411.493 where: short stacking energy: -160.512 Base-Backbone interact. energy: 1.923 local terms energy: -204.483608 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -45.809 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: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -716.290162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.290162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.290162 (E_RNA) where: Base-Base interactions energy: -389.003 where: short stacking energy: -153.695 Base-Backbone interact. energy: 1.586 local terms energy: -202.872496 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -32.142 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: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -717.596293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.596293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.596293 (E_RNA) where: Base-Base interactions energy: -395.094 where: short stacking energy: -152.193 Base-Backbone interact. energy: 3.192 local terms energy: -199.694196 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -26.303 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: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -724.008445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.008445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.008445 (E_RNA) where: Base-Base interactions energy: -405.440 where: short stacking energy: -158.096 Base-Backbone interact. energy: 8.562 local terms energy: -201.130575 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -41.129 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: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -716.721735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.721735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.721735 (E_RNA) where: Base-Base interactions energy: -392.071 where: short stacking energy: -145.860 Base-Backbone interact. energy: 2.712 local terms energy: -201.361960 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -33.851 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: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -748.864650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.864650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.864650 (E_RNA) where: Base-Base interactions energy: -412.950 where: short stacking energy: -154.145 Base-Backbone interact. energy: 3.434 local terms energy: -213.349529 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -33.725 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: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -743.875604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.875604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.875604 (E_RNA) where: Base-Base interactions energy: -407.664 where: short stacking energy: -155.863 Base-Backbone interact. energy: 1.626 local terms energy: -211.837592 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -45.811 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: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -743.791150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.791150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.791150 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -149.896 Base-Backbone interact. energy: 7.762 local terms energy: -211.741846 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -34.312 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: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -731.134282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.134282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.134282 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -161.942 Base-Backbone interact. energy: 3.087 local terms energy: -206.104870 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -43.890 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: 20 Temperature: 1.100000 Total energy: -737.689100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.689100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.689100 (E_RNA) where: Base-Base interactions energy: -411.150 where: short stacking energy: -161.600 Base-Backbone interact. energy: 2.564 local terms energy: -203.102674 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -30.579 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: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -730.987491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.987491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.987491 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -156.397 Base-Backbone interact. energy: 2.210 local terms energy: -202.871353 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -44.177 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: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -720.643259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.643259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.643259 (E_RNA) where: Base-Base interactions energy: -396.669 where: short stacking energy: -154.433 Base-Backbone interact. energy: 5.033 local terms energy: -203.007309 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -45.037 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: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -719.506697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.506697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.506697 (E_RNA) where: Base-Base interactions energy: -391.416 where: short stacking energy: -149.505 Base-Backbone interact. energy: 2.843 local terms energy: -204.933373 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -33.788 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: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -730.954893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.954893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.954893 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -161.877 Base-Backbone interact. energy: 2.639 local terms energy: -200.081638 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -41.907 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: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -726.758131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.758131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.758131 (E_RNA) where: Base-Base interactions energy: -398.926 where: short stacking energy: -152.150 Base-Backbone interact. energy: 2.662 local terms energy: -204.494211 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -44.086 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: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -746.198951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.198951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.198951 (E_RNA) where: Base-Base interactions energy: -411.556 where: short stacking energy: -156.880 Base-Backbone interact. energy: 1.829 local terms energy: -210.471352 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -45.353 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: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -733.918596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.918596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.918596 (E_RNA) where: Base-Base interactions energy: -411.997 where: short stacking energy: -161.960 Base-Backbone interact. energy: 7.780 local terms energy: -203.702084 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -31.181 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -741.877594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.877594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.877594 (E_RNA) where: Base-Base interactions energy: -414.520 where: short stacking energy: -163.484 Base-Backbone interact. energy: 5.058 local terms energy: -206.415484 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -32.547 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: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -741.366897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.366897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.366897 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -156.167 Base-Backbone interact. energy: 7.234 local terms energy: -205.278148 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -31.202 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: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -734.840606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.840606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.840606 (E_RNA) where: Base-Base interactions energy: -411.015 where: short stacking energy: -156.457 Base-Backbone interact. energy: 1.953 local terms energy: -199.778718 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -43.213 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: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -734.258786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.258786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.258786 (E_RNA) where: Base-Base interactions energy: -410.838 where: short stacking energy: -147.813 Base-Backbone interact. energy: 7.419 local terms energy: -204.839166 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -29.856 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: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -727.634046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.634046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.634046 (E_RNA) where: Base-Base interactions energy: -408.592 where: short stacking energy: -149.058 Base-Backbone interact. energy: 7.260 local terms energy: -200.302724 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -32.925 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: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -716.610167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.610167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.610167 (E_RNA) where: Base-Base interactions energy: -391.210 where: short stacking energy: -149.556 Base-Backbone interact. energy: 6.442 local terms energy: -205.842424 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -45.403 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: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -717.542824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.542824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.542824 (E_RNA) where: Base-Base interactions energy: -391.521 where: short stacking energy: -148.677 Base-Backbone interact. energy: 3.553 local terms energy: -203.574492 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -32.893 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: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -718.145519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.145519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.145519 (E_RNA) where: Base-Base interactions energy: -395.405 where: short stacking energy: -151.401 Base-Backbone interact. energy: 7.660 local terms energy: -204.400562 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -31.509 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: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -741.749398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.749398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.749398 (E_RNA) where: Base-Base interactions energy: -413.899 where: short stacking energy: -162.391 Base-Backbone interact. energy: 2.465 local terms energy: -204.314748 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -33.983 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: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -747.508800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.508800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.508800 (E_RNA) where: Base-Base interactions energy: -411.444 where: short stacking energy: -155.540 Base-Backbone interact. energy: 4.075 local terms energy: -214.139949 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -34.748 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: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -743.671647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.671647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.671647 (E_RNA) where: Base-Base interactions energy: -415.523 where: short stacking energy: -156.025 Base-Backbone interact. energy: 7.866 local terms energy: -210.015101 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -44.096 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -738.451789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.451789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.451789 (E_RNA) where: Base-Base interactions energy: -407.219 where: short stacking energy: -154.955 Base-Backbone interact. energy: 3.131 local terms energy: -208.363656 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -45.769 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: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -721.788798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.788798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.788798 (E_RNA) where: Base-Base interactions energy: -404.934 where: short stacking energy: -153.189 Base-Backbone interact. energy: 9.378 local terms energy: -200.232410 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -39.741 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: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -731.763420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.763420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.763420 (E_RNA) where: Base-Base interactions energy: -408.222 where: short stacking energy: -164.045 Base-Backbone interact. energy: 4.612 local terms energy: -202.153749 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -30.915 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: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -729.998310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.998310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.998310 (E_RNA) where: Base-Base interactions energy: -399.813 where: short stacking energy: -159.471 Base-Backbone interact. energy: 1.577 local terms energy: -205.761994 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -44.174 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: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -724.998339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.998339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.998339 (E_RNA) where: Base-Base interactions energy: -398.384 where: short stacking energy: -155.651 Base-Backbone interact. energy: 1.744 local terms energy: -202.358246 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -43.059 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: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -717.401463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.401463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.401463 (E_RNA) where: Base-Base interactions energy: -403.665 where: short stacking energy: -149.533 Base-Backbone interact. energy: 7.771 local terms energy: -195.507128 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -43.581 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: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -717.386543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.386543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.386543 (E_RNA) where: Base-Base interactions energy: -395.871 where: short stacking energy: -153.095 Base-Backbone interact. energy: 2.349 local terms energy: -197.863814 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -744.765284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.765284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.765284 (E_RNA) where: Base-Base interactions energy: -414.768 where: short stacking energy: -157.977 Base-Backbone interact. energy: 7.081 local terms energy: -211.078926 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -45.360 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: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -747.820550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.820550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.820550 (E_RNA) where: Base-Base interactions energy: -423.956 where: short stacking energy: -159.066 Base-Backbone interact. energy: 7.249 local terms energy: -205.113577 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -34.545 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: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -747.291562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.291562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.291562 (E_RNA) where: Base-Base interactions energy: -417.640 where: short stacking energy: -154.861 Base-Backbone interact. energy: 5.030 local terms energy: -208.681836 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -33.284 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: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -731.526084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.526084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.526084 (E_RNA) where: Base-Base interactions energy: -403.201 where: short stacking energy: -153.279 Base-Backbone interact. energy: 1.775 local terms energy: -204.099719 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -45.006 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: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -739.138276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.138276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.138276 (E_RNA) where: Base-Base interactions energy: -411.615 where: short stacking energy: -161.170 Base-Backbone interact. energy: 3.495 local terms energy: -205.018128 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -42.732 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: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -727.140863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.140863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.140863 (E_RNA) where: Base-Base interactions energy: -399.089 where: short stacking energy: -151.386 Base-Backbone interact. energy: 1.454 local terms energy: -203.505512 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -41.547 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: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -727.790797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.790797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.790797 (E_RNA) where: Base-Base interactions energy: -413.581 where: short stacking energy: -161.693 Base-Backbone interact. energy: 7.920 local terms energy: -196.129260 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -46.504 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: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -719.968384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.968384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.968384 (E_RNA) where: Base-Base interactions energy: -394.049 where: short stacking energy: -154.726 Base-Backbone interact. energy: 6.572 local terms energy: -206.491553 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -44.142 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: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -723.644211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.644211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644211 (E_RNA) where: Base-Base interactions energy: -399.098 where: short stacking energy: -158.268 Base-Backbone interact. energy: 4.872 local terms energy: -203.418269 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -44.741 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: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -724.740965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.740965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.740965 (E_RNA) where: Base-Base interactions energy: -391.420 where: short stacking energy: -149.118 Base-Backbone interact. energy: 2.047 local terms energy: -209.367870 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -32.996 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: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -746.478629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.478629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.478629 (E_RNA) where: Base-Base interactions energy: -418.605 where: short stacking energy: -157.062 Base-Backbone interact. energy: 7.815 local terms energy: -209.689152 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -33.632 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: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -743.521090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.521090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.521090 (E_RNA) where: Base-Base interactions energy: -416.017 where: short stacking energy: -158.044 Base-Backbone interact. energy: 8.111 local terms energy: -209.614666 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -45.706 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: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -737.897380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.897380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.897380 (E_RNA) where: Base-Base interactions energy: -408.624 where: short stacking energy: -157.533 Base-Backbone interact. energy: 5.103 local terms energy: -208.376847 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -45.610 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: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -735.148907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.148907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.148907 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -152.824 Base-Backbone interact. energy: 7.762 local terms energy: -204.131426 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -42.110 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: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -730.273746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.273746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.273746 (E_RNA) where: Base-Base interactions energy: -409.251 where: short stacking energy: -152.587 Base-Backbone interact. energy: 8.592 local terms energy: -203.615474 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -742.477802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.477802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.477802 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -151.509 Base-Backbone interact. energy: 8.320 local terms energy: -206.082193 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -41.622 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: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -728.596784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.596784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.596784 (E_RNA) where: Base-Base interactions energy: -404.375 where: short stacking energy: -155.651 Base-Backbone interact. energy: 4.328 local terms energy: -202.549347 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -32.573 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: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -721.144115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.144115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.144115 (E_RNA) where: Base-Base interactions energy: -401.842 where: short stacking energy: -151.489 Base-Backbone interact. energy: 7.503 local terms energy: -200.804933 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -34.596 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: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -733.424224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.424224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.424224 (E_RNA) where: Base-Base interactions energy: -408.651 where: short stacking energy: -155.756 Base-Backbone interact. energy: 3.246 local terms energy: -202.020192 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -31.677 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: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -717.349970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.349970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.349970 (E_RNA) where: Base-Base interactions energy: -400.228 where: short stacking energy: -155.971 Base-Backbone interact. energy: 9.177 local terms energy: -200.299165 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -28.474 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: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -750.115457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.115457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.115457 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -161.007 Base-Backbone interact. energy: 8.401 local terms energy: -208.528753 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -34.443 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: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -744.999805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.999805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.999805 (E_RNA) where: Base-Base interactions energy: -411.981 where: short stacking energy: -156.630 Base-Backbone interact. energy: 2.609 local terms energy: -209.627833 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -33.506 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -736.421217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.421217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.421217 (E_RNA) where: Base-Base interactions energy: -415.745 where: short stacking energy: -155.355 Base-Backbone interact. energy: 7.430 local terms energy: -202.106070 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -32.926 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: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -725.754775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.754775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.754775 (E_RNA) where: Base-Base interactions energy: -397.075 where: short stacking energy: -150.339 Base-Backbone interact. energy: 7.773 local terms energy: -210.452602 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -42.023 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: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -718.655401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.655401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.655401 (E_RNA) where: Base-Base interactions energy: -402.616 where: short stacking energy: -160.610 Base-Backbone interact. energy: 10.218 local terms energy: -200.257863 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -43.028 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: 25 Temperature: 1.150000 Total energy: -735.414743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.414743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.414743 (E_RNA) where: Base-Base interactions energy: -407.935 where: short stacking energy: -163.279 Base-Backbone interact. energy: 3.776 local terms energy: -205.255966 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -32.877 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: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -725.101913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.101913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.101913 (E_RNA) where: Base-Base interactions energy: -401.519 where: short stacking energy: -155.256 Base-Backbone interact. energy: 7.841 local terms energy: -205.423686 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -44.155 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: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -718.306418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.306418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.306418 (E_RNA) where: Base-Base interactions energy: -397.168 where: short stacking energy: -150.880 Base-Backbone interact. energy: 7.587 local terms energy: -202.725193 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -31.531 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: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -713.544751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.544751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.544751 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -149.573 Base-Backbone interact. energy: 7.535 local terms energy: -205.029281 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -32.436 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: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -719.179486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.179486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.179486 (E_RNA) where: Base-Base interactions energy: -395.259 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.834 local terms energy: -197.086632 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -27.894 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: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -750.327241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.327241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.327241 (E_RNA) where: Base-Base interactions energy: -419.794 where: short stacking energy: -153.246 Base-Backbone interact. energy: 8.354 local terms energy: -212.886969 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -46.043 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: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -745.675679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.675679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.675679 (E_RNA) where: Base-Base interactions energy: -417.757 where: short stacking energy: -154.714 Base-Backbone interact. energy: 7.211 local terms energy: -209.129203 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -33.604 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: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -747.194952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.194952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.194952 (E_RNA) where: Base-Base interactions energy: -419.912 where: short stacking energy: -162.966 Base-Backbone interact. energy: 7.659 local terms energy: -208.942483 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -27.001 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: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -731.081774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.081774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.081774 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -158.967 Base-Backbone interact. energy: 7.874 local terms energy: -211.064870 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -45.199 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: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -740.232849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.232849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.232849 (E_RNA) where: Base-Base interactions energy: -410.700 where: short stacking energy: -161.537 Base-Backbone interact. energy: 7.214 local terms energy: -210.746868 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -46.211 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: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -720.196536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.196536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.196536 (E_RNA) where: Base-Base interactions energy: -398.782 where: short stacking energy: -153.739 Base-Backbone interact. energy: 7.931 local terms energy: -203.345121 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -44.072 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: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -729.897528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.897528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.897528 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -159.072 Base-Backbone interact. energy: 7.862 local terms energy: -205.417065 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -45.166 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: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -714.082798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.082798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.082798 (E_RNA) where: Base-Base interactions energy: -398.112 where: short stacking energy: -147.386 Base-Backbone interact. energy: 7.776 local terms energy: -197.746337 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -31.314 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: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -714.894744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.894744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.894744 (E_RNA) where: Base-Base interactions energy: -393.633 where: short stacking energy: -152.048 Base-Backbone interact. energy: 7.158 local terms energy: -202.419613 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -31.295 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: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -714.945249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.945249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.945249 (E_RNA) where: Base-Base interactions energy: -389.963 where: short stacking energy: -154.499 Base-Backbone interact. energy: 2.033 local terms energy: -201.015436 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -43.144 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: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -747.765516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.765516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.765516 (E_RNA) where: Base-Base interactions energy: -419.366 where: short stacking energy: -160.631 Base-Backbone interact. energy: 8.883 local terms energy: -211.281746 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -45.555 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: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -747.283618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.283618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.283618 (E_RNA) where: Base-Base interactions energy: -414.658 where: short stacking energy: -165.399 Base-Backbone interact. energy: 1.979 local terms energy: -208.604670 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -31.289 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: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -736.769282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.769282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.769282 (E_RNA) where: Base-Base interactions energy: -410.057 where: short stacking energy: -162.598 Base-Backbone interact. energy: 1.715 local terms energy: -202.427052 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -45.935 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: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -730.574955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.574955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.574955 (E_RNA) where: Base-Base interactions energy: -408.012 where: short stacking energy: -158.256 Base-Backbone interact. energy: 7.308 local terms energy: -203.871216 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -30.953 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: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -726.657012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.657012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.657012 (E_RNA) where: Base-Base interactions energy: -398.524 where: short stacking energy: -155.040 Base-Backbone interact. energy: 4.889 local terms energy: -207.021915 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -43.898 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: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -733.643413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.643413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.443413 (E_RNA) where: Base-Base interactions energy: -404.141 where: short stacking energy: -153.514 Base-Backbone interact. energy: 1.052 local terms energy: -206.354478 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -729.064246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.064246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.064246 (E_RNA) where: Base-Base interactions energy: -398.338 where: short stacking energy: -158.267 Base-Backbone interact. energy: 2.597 local terms energy: -207.322693 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -43.660 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: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -713.519721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.519721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.519721 (E_RNA) where: Base-Base interactions energy: -393.766 where: short stacking energy: -153.157 Base-Backbone interact. energy: 1.899 local terms energy: -195.653120 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -40.140 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: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -715.489853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.489853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.489853 (E_RNA) where: Base-Base interactions energy: -396.580 where: short stacking energy: -150.328 Base-Backbone interact. energy: 7.571 local terms energy: -200.480922 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -30.809 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: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -710.834153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.834153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.834153 (E_RNA) where: Base-Base interactions energy: -385.936 where: short stacking energy: -150.018 Base-Backbone interact. energy: 2.588 local terms energy: -201.486260 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -42.099 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: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -739.617935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.617935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.617935 (E_RNA) where: Base-Base interactions energy: -413.454 where: short stacking energy: -161.014 Base-Backbone interact. energy: 6.331 local terms energy: -206.495470 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -46.045 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: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -744.081931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.081931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.081931 (E_RNA) where: Base-Base interactions energy: -407.581 where: short stacking energy: -159.324 Base-Backbone interact. energy: 1.861 local terms energy: -212.362007 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -46.242 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: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -734.150624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.150624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.150624 (E_RNA) where: Base-Base interactions energy: -406.809 where: short stacking energy: -151.659 Base-Backbone interact. energy: 3.249 local terms energy: -204.590537 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -30.963 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: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -740.588523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.588523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.588523 (E_RNA) where: Base-Base interactions energy: -408.457 where: short stacking energy: -157.599 Base-Backbone interact. energy: 2.757 local terms energy: -208.888216 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -34.604 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: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -729.234737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.234737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.034737 (E_RNA) where: Base-Base interactions energy: -396.616 where: short stacking energy: -153.363 Base-Backbone interact. energy: 1.235 local terms energy: -209.654615 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -729.547243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.547243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.547243 (E_RNA) where: Base-Base interactions energy: -405.688 where: short stacking energy: -163.074 Base-Backbone interact. energy: 7.936 local terms energy: -205.794990 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -31.623 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: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -722.372437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.372437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.372437 (E_RNA) where: Base-Base interactions energy: -397.350 where: short stacking energy: -160.974 Base-Backbone interact. energy: 6.901 local terms energy: -205.923459 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -46.898 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: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -723.206246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.206246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.206246 (E_RNA) where: Base-Base interactions energy: -392.624 where: short stacking energy: -152.269 Base-Backbone interact. energy: 4.504 local terms energy: -209.086455 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -41.947 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: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -719.299152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.299152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.099152 (E_RNA) where: Base-Base interactions energy: -394.900 where: short stacking energy: -155.607 Base-Backbone interact. energy: 2.219 local terms energy: -202.417825 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -733.824889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.824889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.824889 (E_RNA) where: Base-Base interactions energy: -408.074 where: short stacking energy: -159.161 Base-Backbone interact. energy: 8.157 local terms energy: -207.908209 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -29.333 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: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -737.608690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.608690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.608690 (E_RNA) where: Base-Base interactions energy: -403.680 where: short stacking energy: -162.388 Base-Backbone interact. energy: 2.615 local terms energy: -210.543746 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -46.745 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: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -741.191514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.191514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.191514 (E_RNA) where: Base-Base interactions energy: -418.010 where: short stacking energy: -154.330 Base-Backbone interact. energy: 7.542 local terms energy: -204.723934 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -41.855 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: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -742.307731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.307731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.307731 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -150.121 Base-Backbone interact. energy: 1.795 local terms energy: -209.111888 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -43.639 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: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -741.018803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.018803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.018803 (E_RNA) where: Base-Base interactions energy: -406.291 where: short stacking energy: -155.445 Base-Backbone interact. energy: 0.435 local terms energy: -209.163421 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -44.114 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: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -726.731080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.731080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.731080 (E_RNA) where: Base-Base interactions energy: -403.949 where: short stacking energy: -151.324 Base-Backbone interact. energy: 7.616 local terms energy: -204.398138 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -32.136 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: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -726.710898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.710898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.710898 (E_RNA) where: Base-Base interactions energy: -402.072 where: short stacking energy: -152.813 Base-Backbone interact. energy: 1.990 local terms energy: -200.629444 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -27.083 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: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -725.212221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.212221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.212221 (E_RNA) where: Base-Base interactions energy: -395.496 where: short stacking energy: -155.620 Base-Backbone interact. energy: 2.403 local terms energy: -206.118817 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -30.125 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: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -715.843212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.843212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.843212 (E_RNA) where: Base-Base interactions energy: -394.639 where: short stacking energy: -152.677 Base-Backbone interact. energy: 8.936 local terms energy: -204.139837 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -28.796 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: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -725.115812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.115812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.115812 (E_RNA) where: Base-Base interactions energy: -393.558 where: short stacking energy: -151.179 Base-Backbone interact. energy: 2.959 local terms energy: -208.516785 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -43.312 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: 29 Temperature: 1.350000 Total energy: -728.760098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.760098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.760098 (E_RNA) where: Base-Base interactions energy: -406.731 where: short stacking energy: -148.230 Base-Backbone interact. energy: 7.860 local terms energy: -203.889365 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -41.747 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: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -746.123299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.123299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.123299 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -152.079 Base-Backbone interact. energy: 7.105 local terms energy: -208.771338 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -43.838 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: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -733.032741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.032741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.032741 (E_RNA) where: Base-Base interactions energy: -397.630 where: short stacking energy: -158.229 Base-Backbone interact. energy: 1.669 local terms energy: -211.071491 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -45.037 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: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -740.174910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.174910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.174910 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -157.630 Base-Backbone interact. energy: 5.246 local terms energy: -207.342435 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -44.550 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: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -729.164068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.164068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.164068 (E_RNA) where: Base-Base interactions energy: -394.148 where: short stacking energy: -150.974 Base-Backbone interact. energy: 2.835 local terms energy: -211.851397 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -32.411 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -736.123483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.123483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.123483 (E_RNA) where: Base-Base interactions energy: -410.663 where: short stacking energy: -155.593 Base-Backbone interact. energy: 1.713 local terms energy: -201.173066 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: -126.000 (S_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: 30 Temperature: 1.150000 Total energy: -737.593493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.593493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.593493 (E_RNA) where: Base-Base interactions energy: -408.958 where: short stacking energy: -158.096 Base-Backbone interact. energy: 1.919 local terms energy: -204.553953 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -44.723 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -725.245088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.245088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.245088 (E_RNA) where: Base-Base interactions energy: -400.177 where: short stacking energy: -151.138 Base-Backbone interact. energy: 8.196 local terms energy: -207.264469 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -42.285 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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -718.343346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.343346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.343346 (E_RNA) where: Base-Base interactions energy: -393.684 where: short stacking energy: -152.706 Base-Backbone interact. energy: 1.127 local terms energy: -199.785724 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -40.629 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: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -715.492476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.492476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.492476 (E_RNA) where: Base-Base interactions energy: -390.998 where: short stacking energy: -147.078 Base-Backbone interact. energy: 3.141 local terms energy: -201.635780 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -42.343 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: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -711.629437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.629437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.629437 (E_RNA) where: Base-Base interactions energy: -385.321 where: short stacking energy: -147.477 Base-Backbone interact. energy: 7.907 local terms energy: -208.216383 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -32.950 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: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -749.132987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.132987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.132987 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -163.120 Base-Backbone interact. energy: 2.208 local terms energy: -210.957601 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -45.430 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: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -741.848537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.848537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.848537 (E_RNA) where: Base-Base interactions energy: -407.192 where: short stacking energy: -158.313 Base-Backbone interact. energy: 2.306 local terms energy: -210.962600 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -45.510 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: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -743.610310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.610310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.610310 (E_RNA) where: Base-Base interactions energy: -405.841 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.790 local terms energy: -210.979775 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -44.625 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: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -734.360948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.360948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.360948 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -161.020 Base-Backbone interact. energy: 2.587 local terms energy: -199.638580 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -28.306 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: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -727.090172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.090172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.090172 (E_RNA) where: Base-Base interactions energy: -400.868 where: short stacking energy: -155.966 Base-Backbone interact. energy: 2.069 local terms energy: -202.291060 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -45.862 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: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -732.277129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.277129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.277129 (E_RNA) where: Base-Base interactions energy: -407.475 where: short stacking energy: -157.048 Base-Backbone interact. energy: 8.300 local terms energy: -207.101776 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -34.879 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: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -731.680793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.680793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.680793 (E_RNA) where: Base-Base interactions energy: -414.554 where: short stacking energy: -160.467 Base-Backbone interact. energy: 3.794 local terms energy: -194.920981 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -23.564 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: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -724.815776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.815776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.815776 (E_RNA) where: Base-Base interactions energy: -400.691 where: short stacking energy: -157.999 Base-Backbone interact. energy: 8.368 local terms energy: -206.492678 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -43.889 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: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -709.914268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.914268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.914268 (E_RNA) where: Base-Base interactions energy: -389.096 where: short stacking energy: -145.463 Base-Backbone interact. energy: 2.597 local terms energy: -197.415507 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -37.900 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: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -714.688227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.688227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.688227 (E_RNA) where: Base-Base interactions energy: -389.037 where: short stacking energy: -152.767 Base-Backbone interact. energy: 2.988 local terms energy: -202.639086 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -31.896 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: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -751.336952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.336952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.336952 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -162.948 Base-Backbone interact. energy: 1.734 local terms energy: -212.165099 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -46.543 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: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -745.449587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.449587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.449587 (E_RNA) where: Base-Base interactions energy: -411.512 where: short stacking energy: -159.226 Base-Backbone interact. energy: 2.039 local terms energy: -209.976441 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -31.761 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: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -742.152187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.152187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.152187 (E_RNA) where: Base-Base interactions energy: -407.344 where: short stacking energy: -154.851 Base-Backbone interact. energy: 2.525 local terms energy: -211.333251 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -45.740 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: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -736.869259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.869259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.869259 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -160.040 Base-Backbone interact. energy: 5.800 local terms energy: -207.066196 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -33.815 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: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -735.774875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.774875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.774875 (E_RNA) where: Base-Base interactions energy: -407.362 where: short stacking energy: -155.158 Base-Backbone interact. energy: 7.832 local terms energy: -210.244876 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -33.771 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: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -739.197729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.197729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.197729 (E_RNA) where: Base-Base interactions energy: -411.740 where: short stacking energy: -161.225 Base-Backbone interact. energy: 2.326 local terms energy: -203.783646 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -32.946 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: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -738.450310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.450310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.450310 (E_RNA) where: Base-Base interactions energy: -410.751 where: short stacking energy: -158.910 Base-Backbone interact. energy: 2.374 local terms energy: -204.073354 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -44.697 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: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -721.113751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.113751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.113751 (E_RNA) where: Base-Base interactions energy: -398.240 where: short stacking energy: -151.929 Base-Backbone interact. energy: 7.495 local terms energy: -204.368792 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -40.672 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: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -715.343112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.343112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.343112 (E_RNA) where: Base-Base interactions energy: -395.500 where: short stacking energy: -148.534 Base-Backbone interact. energy: 3.032 local terms energy: -196.874829 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -30.708 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: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -720.328226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.328226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.328226 (E_RNA) where: Base-Base interactions energy: -405.686 where: short stacking energy: -158.258 Base-Backbone interact. energy: 9.504 local terms energy: -198.146263 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -41.976 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: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -744.690858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.690858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.690858 (E_RNA) where: Base-Base interactions energy: -411.932 where: short stacking energy: -156.991 Base-Backbone interact. energy: 4.001 local terms energy: -210.760741 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -33.114 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: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -743.394142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.394142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.394142 (E_RNA) where: Base-Base interactions energy: -409.886 where: short stacking energy: -159.976 Base-Backbone interact. energy: 0.878 local terms energy: -208.386123 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -46.073 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: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -738.627906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.627906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.627906 (E_RNA) where: Base-Base interactions energy: -403.814 where: short stacking energy: -154.418 Base-Backbone interact. energy: 4.451 local terms energy: -213.264621 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -33.265 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: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -744.623860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.623860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.623860 (E_RNA) where: Base-Base interactions energy: -413.545 where: short stacking energy: -161.966 Base-Backbone interact. energy: 2.484 local terms energy: -207.562785 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -32.899 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: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -740.873107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.873107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.873107 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -160.710 Base-Backbone interact. energy: 3.696 local terms energy: -205.896085 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -34.684 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: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -737.768995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.768995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.768995 (E_RNA) where: Base-Base interactions energy: -406.172 where: short stacking energy: -155.161 Base-Backbone interact. energy: 6.853 local terms energy: -212.449786 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -34.846 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: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -722.424091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.424091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.424091 (E_RNA) where: Base-Base interactions energy: -394.707 where: short stacking energy: -153.420 Base-Backbone interact. energy: 3.470 local terms energy: -205.186398 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -32.032 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: 33 Temperature: 1.250000 Total energy: -711.417310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.417310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.417310 (E_RNA) where: Base-Base interactions energy: -386.916 where: short stacking energy: -150.223 Base-Backbone interact. energy: 2.259 local terms energy: -200.760173 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -32.747 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: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -717.002730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.002730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.002730 (E_RNA) where: Base-Base interactions energy: -391.786 where: short stacking energy: -148.081 Base-Backbone interact. energy: 7.901 local terms energy: -207.117281 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -41.349 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: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -712.285701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.285701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085701 (E_RNA) where: Base-Base interactions energy: -396.312 where: short stacking energy: -154.904 Base-Backbone interact. energy: 7.715 local terms energy: -199.489194 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -746.272880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.272880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.272880 (E_RNA) where: Base-Base interactions energy: -412.554 where: short stacking energy: -163.264 Base-Backbone interact. energy: 0.844 local terms energy: -208.563486 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -46.197 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: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -743.403836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.403836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.403836 (E_RNA) where: Base-Base interactions energy: -413.756 where: short stacking energy: -161.333 Base-Backbone interact. energy: 3.161 local terms energy: -206.809334 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -45.202 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: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -737.708958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.708958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.708958 (E_RNA) where: Base-Base interactions energy: -412.679 where: short stacking energy: -153.106 Base-Backbone interact. energy: 1.810 local terms energy: -200.839809 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -40.258 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: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -736.873775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.873775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.873775 (E_RNA) where: Base-Base interactions energy: -403.119 where: short stacking energy: -156.567 Base-Backbone interact. energy: 1.200 local terms energy: -208.954795 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -43.799 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: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -727.459092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.459092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.459092 (E_RNA) where: Base-Base interactions energy: -408.485 where: short stacking energy: -153.517 Base-Backbone interact. energy: 8.045 local terms energy: -201.018629 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -39.676 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: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -744.575417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.575417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.575417 (E_RNA) where: Base-Base interactions energy: -416.501 where: short stacking energy: -158.329 Base-Backbone interact. energy: 7.414 local terms energy: -209.488399 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -32.932 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: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -720.354751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.354751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.354751 (E_RNA) where: Base-Base interactions energy: -390.256 where: short stacking energy: -150.434 Base-Backbone interact. energy: 1.976 local terms energy: -206.074826 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -44.362 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: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -728.012745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.012745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.012745 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -153.621 Base-Backbone interact. energy: 2.410 local terms energy: -197.036852 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -28.560 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: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -713.120370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.120370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.120370 (E_RNA) where: Base-Base interactions energy: -388.977 where: short stacking energy: -151.443 Base-Backbone interact. energy: 4.991 local terms energy: -203.133654 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -29.681 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: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -714.968961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.968961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.968961 (E_RNA) where: Base-Base interactions energy: -389.847 where: short stacking energy: -147.379 Base-Backbone interact. energy: 2.392 local terms energy: -201.513407 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -34.236 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: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -739.303384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.303384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.303384 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -160.070 Base-Backbone interact. energy: 4.491 local terms energy: -206.662017 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -45.394 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: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -737.148608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.148608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.148608 (E_RNA) where: Base-Base interactions energy: -401.705 where: short stacking energy: -161.743 Base-Backbone interact. energy: 2.004 local terms energy: -211.448459 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -33.392 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -731.328097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.328097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.328097 (E_RNA) where: Base-Base interactions energy: -397.120 where: short stacking energy: -158.388 Base-Backbone interact. energy: 2.314 local terms energy: -210.522313 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -46.046 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: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -732.651337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.651337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.651337 (E_RNA) where: Base-Base interactions energy: -401.256 where: short stacking energy: -155.289 Base-Backbone interact. energy: 1.215 local terms energy: -206.610870 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -728.189010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.189010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.189010 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -157.602 Base-Backbone interact. energy: 1.412 local terms energy: -199.174531 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -28.104 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: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -734.412033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.412033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.412033 (E_RNA) where: Base-Base interactions energy: -404.286 where: short stacking energy: -147.723 Base-Backbone interact. energy: 4.369 local terms energy: -208.495365 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -40.611 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: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -726.169275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.169275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.169275 (E_RNA) where: Base-Base interactions energy: -405.830 where: short stacking energy: -156.245 Base-Backbone interact. energy: 11.320 local terms energy: -205.659208 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -33.941 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: 35 Temperature: 1.250000 Total energy: -717.383124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.383124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.383124 (E_RNA) where: Base-Base interactions energy: -392.788 where: short stacking energy: -155.008 Base-Backbone interact. energy: 1.852 local terms energy: -200.446240 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -28.061 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: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -717.999872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.999872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.999872 (E_RNA) where: Base-Base interactions energy: -400.756 where: short stacking energy: -146.069 Base-Backbone interact. energy: 3.598 local terms energy: -194.842189 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -39.011 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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -716.814870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.814870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.814870 (E_RNA) where: Base-Base interactions energy: -389.613 where: short stacking energy: -150.808 Base-Backbone interact. energy: 1.211 local terms energy: -202.413212 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -41.284 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: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -742.821503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.821503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.821503 (E_RNA) where: Base-Base interactions energy: -408.908 where: short stacking energy: -161.140 Base-Backbone interact. energy: 1.445 local terms energy: -209.358436 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -45.981 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: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -738.534034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.534034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.534034 (E_RNA) where: Base-Base interactions energy: -404.800 where: short stacking energy: -158.519 Base-Backbone interact. energy: 1.757 local terms energy: -209.490903 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -33.827 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: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -739.210481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.210481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.210481 (E_RNA) where: Base-Base interactions energy: -413.349 where: short stacking energy: -155.581 Base-Backbone interact. energy: 1.992 local terms energy: -201.853532 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -45.021 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: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -744.816848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.816848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.816848 (E_RNA) where: Base-Base interactions energy: -414.899 where: short stacking energy: -163.080 Base-Backbone interact. energy: 2.133 local terms energy: -206.050622 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -33.536 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: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -734.848378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.848378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.848378 (E_RNA) where: Base-Base interactions energy: -406.733 where: short stacking energy: -160.228 Base-Backbone interact. energy: 1.639 local terms energy: -203.753556 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -42.959 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: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -727.817498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.817498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.817498 (E_RNA) where: Base-Base interactions energy: -400.275 where: short stacking energy: -151.956 Base-Backbone interact. energy: 1.786 local terms energy: -203.328526 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -31.147 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: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -739.579909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.579909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.579909 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -154.200 Base-Backbone interact. energy: 7.232 local terms energy: -201.275198 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -33.489 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: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -722.954629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.954629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.754629 (E_RNA) where: Base-Base interactions energy: -394.312 where: short stacking energy: -157.099 Base-Backbone interact. energy: 3.305 local terms energy: -207.747588 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -719.813847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.813847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.813847 (E_RNA) where: Base-Base interactions energy: -397.383 where: short stacking energy: -151.128 Base-Backbone interact. energy: 3.776 local terms energy: -200.206220 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -40.817 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: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -716.431705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.431705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.431705 (E_RNA) where: Base-Base interactions energy: -394.155 where: short stacking energy: -152.712 Base-Backbone interact. energy: 3.608 local terms energy: -199.883722 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -39.305 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: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -746.863548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.863548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.863548 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -164.805 Base-Backbone interact. energy: 4.513 local terms energy: -216.187659 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -742.941087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.941087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.941087 (E_RNA) where: Base-Base interactions energy: -407.041 where: short stacking energy: -159.300 Base-Backbone interact. energy: 2.231 local terms energy: -212.132021 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -47.212 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: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -744.692016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.692016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.692016 (E_RNA) where: Base-Base interactions energy: -418.623 where: short stacking energy: -160.506 Base-Backbone interact. energy: 7.853 local terms energy: -207.922444 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -30.506 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: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -736.057896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.057896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.057896 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -161.084 Base-Backbone interact. energy: 4.459 local terms energy: -209.891918 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -43.692 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -726.511676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.511676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.511676 (E_RNA) where: Base-Base interactions energy: -399.325 where: short stacking energy: -157.223 Base-Backbone interact. energy: 0.914 local terms energy: -202.100577 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -42.635 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: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -732.393634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.393634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.393634 (E_RNA) where: Base-Base interactions energy: -410.019 where: short stacking energy: -151.748 Base-Backbone interact. energy: 7.807 local terms energy: -204.181146 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -42.512 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: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -722.143114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.143114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.143114 (E_RNA) where: Base-Base interactions energy: -394.211 where: short stacking energy: -149.142 Base-Backbone interact. energy: 1.450 local terms energy: -203.381675 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -33.137 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: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -722.221162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.221162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.221162 (E_RNA) where: Base-Base interactions energy: -400.898 where: short stacking energy: -155.653 Base-Backbone interact. energy: 7.860 local terms energy: -203.182967 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -43.889 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: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -720.364038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.364038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.364038 (E_RNA) where: Base-Base interactions energy: -392.019 where: short stacking energy: -150.696 Base-Backbone interact. energy: 2.059 local terms energy: -204.404180 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -34.676 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: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -722.373087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.373087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.373087 (E_RNA) where: Base-Base interactions energy: -397.139 where: short stacking energy: -154.467 Base-Backbone interact. energy: 3.820 local terms energy: -203.054878 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -43.816 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: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -753.054812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.054812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.054812 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -157.797 Base-Backbone interact. energy: 1.617 local terms energy: -209.727126 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -45.819 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: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -744.810450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.810450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.810450 (E_RNA) where: Base-Base interactions energy: -409.669 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.587 local terms energy: -208.554746 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -44.897 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: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -742.544662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.544662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.544662 (E_RNA) where: Base-Base interactions energy: -412.067 where: short stacking energy: -159.617 Base-Backbone interact. energy: 3.387 local terms energy: -207.864309 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -46.065 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: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -730.413107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.413107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.413107 (E_RNA) where: Base-Base interactions energy: -408.491 where: short stacking energy: -156.045 Base-Backbone interact. energy: 7.826 local terms energy: -203.747851 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -32.337 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: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -732.253257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.253257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.253257 (E_RNA) where: Base-Base interactions energy: -406.013 where: short stacking energy: -155.492 Base-Backbone interact. energy: 1.808 local terms energy: -202.048205 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -28.853 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: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -732.303707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.303707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.303707 (E_RNA) where: Base-Base interactions energy: -406.330 where: short stacking energy: -152.446 Base-Backbone interact. energy: 8.655 local terms energy: -208.627934 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -31.486 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: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -724.903963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.903963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.903963 (E_RNA) where: Base-Base interactions energy: -402.579 where: short stacking energy: -157.086 Base-Backbone interact. energy: 7.795 local terms energy: -204.119599 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -31.876 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: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -720.781109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.781109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.781109 (E_RNA) where: Base-Base interactions energy: -396.914 where: short stacking energy: -149.171 Base-Backbone interact. energy: 7.050 local terms energy: -204.917563 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -31.548 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: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -720.706903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.706903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.706903 (E_RNA) where: Base-Base interactions energy: -391.578 where: short stacking energy: -151.223 Base-Backbone interact. energy: 1.154 local terms energy: -204.282707 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -45.185 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: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -717.701395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.701395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.701395 (E_RNA) where: Base-Base interactions energy: -394.195 where: short stacking energy: -152.263 Base-Backbone interact. energy: 5.101 local terms energy: -202.607364 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -40.290 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: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -745.251452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.251452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.251452 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -162.162 Base-Backbone interact. energy: 1.585 local terms energy: -205.369456 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -45.207 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: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -744.247503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.247503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.247503 (E_RNA) where: Base-Base interactions energy: -409.324 where: short stacking energy: -157.149 Base-Backbone interact. energy: 2.045 local terms energy: -210.969069 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -45.602 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: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -743.071155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.071155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.071155 (E_RNA) where: Base-Base interactions energy: -409.321 where: short stacking energy: -162.998 Base-Backbone interact. energy: 3.918 local terms energy: -211.668255 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -33.224 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: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -730.732524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.732524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.732524 (E_RNA) where: Base-Base interactions energy: -403.105 where: short stacking energy: -153.989 Base-Backbone interact. energy: 7.530 local terms energy: -209.158208 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -32.964 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: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -731.474259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.474259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.474259 (E_RNA) where: Base-Base interactions energy: -403.207 where: short stacking energy: -157.161 Base-Backbone interact. energy: 2.137 local terms energy: -204.404937 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -31.951 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -720.628697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.628697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.628697 (E_RNA) where: Base-Base interactions energy: -393.805 where: short stacking energy: -150.016 Base-Backbone interact. energy: 1.966 local terms energy: -202.789502 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -40.781 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: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -728.999501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.999501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.799501 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -158.970 Base-Backbone interact. energy: 2.942 local terms energy: -207.671679 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -720.195482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.195482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.195482 (E_RNA) where: Base-Base interactions energy: -407.114 where: short stacking energy: -152.505 Base-Backbone interact. energy: 6.536 local terms energy: -193.616896 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -42.758 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: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -723.604578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.604578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.604578 (E_RNA) where: Base-Base interactions energy: -402.904 where: short stacking energy: -155.066 Base-Backbone interact. energy: 7.988 local terms energy: -202.688437 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -30.780 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: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -719.606227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.606227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.606227 (E_RNA) where: Base-Base interactions energy: -400.397 where: short stacking energy: -154.486 Base-Backbone interact. energy: 1.016 local terms energy: -194.225763 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -29.355 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: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -749.076916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.076916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.076916 (E_RNA) where: Base-Base interactions energy: -412.626 where: short stacking energy: -158.425 Base-Backbone interact. energy: 0.709 local terms energy: -211.159876 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -34.141 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: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -745.378957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.378957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.378957 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -156.756 Base-Backbone interact. energy: 3.484 local terms energy: -209.057168 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -34.583 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: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -729.025061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.025061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.025061 (E_RNA) where: Base-Base interactions energy: -406.510 where: short stacking energy: -161.827 Base-Backbone interact. energy: 7.213 local terms energy: -203.727707 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -44.857 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: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -739.330085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.330085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.330085 (E_RNA) where: Base-Base interactions energy: -413.455 where: short stacking energy: -154.563 Base-Backbone interact. energy: 9.102 local terms energy: -208.977287 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -45.220 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: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -730.434102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.434102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.434102 (E_RNA) where: Base-Base interactions energy: -397.400 where: short stacking energy: -150.749 Base-Backbone interact. energy: 1.791 local terms energy: -208.825239 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -34.149 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: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -722.648874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.648874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.648874 (E_RNA) where: Base-Base interactions energy: -397.792 where: short stacking energy: -151.127 Base-Backbone interact. energy: 2.474 local terms energy: -201.331233 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -29.598 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: 40 Temperature: 1.200000 Total energy: -722.186554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.186554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.186554 (E_RNA) where: Base-Base interactions energy: -394.228 where: short stacking energy: -151.910 Base-Backbone interact. energy: 1.963 local terms energy: -203.920918 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -44.641 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: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -721.645405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.645405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.645405 (E_RNA) where: Base-Base interactions energy: -395.814 where: short stacking energy: -151.639 Base-Backbone interact. energy: 2.756 local terms energy: -202.586719 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -28.741 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: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -733.234307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.234307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.034307 (E_RNA) where: Base-Base interactions energy: -407.737 where: short stacking energy: -162.138 Base-Backbone interact. energy: 3.961 local terms energy: -205.258066 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -707.081702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.081702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.881702 (E_RNA) where: Base-Base interactions energy: -385.428 where: short stacking energy: -144.191 Base-Backbone interact. energy: 5.624 local terms energy: -203.077219 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -31.729 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: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -737.615084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.615084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.615084 (E_RNA) where: Base-Base interactions energy: -407.863 where: short stacking energy: -150.058 Base-Backbone interact. energy: 3.365 local terms energy: -207.116778 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -41.821 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: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -737.725670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.725670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.725670 (E_RNA) where: Base-Base interactions energy: -411.535 where: short stacking energy: -164.668 Base-Backbone interact. energy: 3.673 local terms energy: -203.863791 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -29.059 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: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -742.270983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.270983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.270983 (E_RNA) where: Base-Base interactions energy: -414.880 where: short stacking energy: -159.940 Base-Backbone interact. energy: 2.150 local terms energy: -203.541054 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -42.479 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: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -742.656681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.656681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.656681 (E_RNA) where: Base-Base interactions energy: -416.648 where: short stacking energy: -156.147 Base-Backbone interact. energy: 7.655 local terms energy: -207.663133 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -33.390 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: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -724.835641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.835641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.835641 (E_RNA) where: Base-Base interactions energy: -398.461 where: short stacking energy: -159.222 Base-Backbone interact. energy: 2.654 local terms energy: -203.028823 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -44.454 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: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -725.887564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.887564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.687564 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -157.656 Base-Backbone interact. energy: 1.399 local terms energy: -199.404841 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -44.297 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: 41 Temperature: 1.200000 Total energy: -730.688953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.688953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.688953 (E_RNA) where: Base-Base interactions energy: -408.645 where: short stacking energy: -154.682 Base-Backbone interact. energy: 9.257 local terms energy: -205.300629 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -45.141 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: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -728.087784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.087784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.087784 (E_RNA) where: Base-Base interactions energy: -403.867 where: short stacking energy: -154.085 Base-Backbone interact. energy: 1.488 local terms energy: -199.707940 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -32.938 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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -714.100675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.100675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.900675 (E_RNA) where: Base-Base interactions energy: -392.847 where: short stacking energy: -149.968 Base-Backbone interact. energy: 7.549 local terms energy: -204.601935 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -711.631981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.631981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.631981 (E_RNA) where: Base-Base interactions energy: -394.466 where: short stacking energy: -154.671 Base-Backbone interact. energy: 7.293 local terms energy: -198.458392 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -44.354 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: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -735.339062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.339062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.339062 (E_RNA) where: Base-Base interactions energy: -402.465 where: short stacking energy: -158.307 Base-Backbone interact. energy: 2.734 local terms energy: -209.607577 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -43.297 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: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -734.141781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.141781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.141781 (E_RNA) where: Base-Base interactions energy: -406.930 where: short stacking energy: -157.601 Base-Backbone interact. energy: 2.858 local terms energy: -204.069334 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -29.471 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: 42 Temperature: 1.000000 Total energy: -741.115024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.115024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.115024 (E_RNA) where: Base-Base interactions energy: -416.926 where: short stacking energy: -160.795 Base-Backbone interact. energy: 8.961 local terms energy: -207.150191 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -44.143 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: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -730.655734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.655734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.655734 (E_RNA) where: Base-Base interactions energy: -402.096 where: short stacking energy: -155.697 Base-Backbone interact. energy: 2.659 local terms energy: -205.219529 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -42.131 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: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -733.896247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.896247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.896247 (E_RNA) where: Base-Base interactions energy: -410.351 where: short stacking energy: -156.043 Base-Backbone interact. energy: 5.801 local terms energy: -203.346161 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -44.603 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: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -733.467028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.467028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.467028 (E_RNA) where: Base-Base interactions energy: -413.809 where: short stacking energy: -155.535 Base-Backbone interact. energy: 7.434 local terms energy: -201.091781 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -40.358 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: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -725.501740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.501740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.301740 (E_RNA) where: Base-Base interactions energy: -405.723 where: short stacking energy: -153.808 Base-Backbone interact. energy: 6.097 local terms energy: -201.676019 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -722.672676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.672676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.672676 (E_RNA) where: Base-Base interactions energy: -408.405 where: short stacking energy: -153.582 Base-Backbone interact. energy: 7.557 local terms energy: -195.824521 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -42.304 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: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -728.104797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.104797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.104797 (E_RNA) where: Base-Base interactions energy: -399.188 where: short stacking energy: -159.600 Base-Backbone interact. energy: 4.804 local terms energy: -207.720273 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -34.907 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: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -715.917461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.917461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.917461 (E_RNA) where: Base-Base interactions energy: -396.212 where: short stacking energy: -150.382 Base-Backbone interact. energy: 8.380 local terms energy: -202.085609 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -41.568 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: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -737.354603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.354603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.354603 (E_RNA) where: Base-Base interactions energy: -407.190 where: short stacking energy: -160.073 Base-Backbone interact. energy: 2.265 local terms energy: -206.429575 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -32.473 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: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -734.118000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.118000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.118000 (E_RNA) where: Base-Base interactions energy: -403.919 where: short stacking energy: -156.431 Base-Backbone interact. energy: 4.046 local terms energy: -208.245966 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -34.010 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: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -733.785721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.785721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.785721 (E_RNA) where: Base-Base interactions energy: -412.973 where: short stacking energy: -158.278 Base-Backbone interact. energy: 8.937 local terms energy: -203.749857 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -45.992 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: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -739.683137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.683137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.683137 (E_RNA) where: Base-Base interactions energy: -414.079 where: short stacking energy: -154.218 Base-Backbone interact. energy: 8.164 local terms energy: -207.768204 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -42.588 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -747.789300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.789300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.789300 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -161.644 Base-Backbone interact. energy: 2.172 local terms energy: -209.000482 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -32.412 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: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -724.471512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.471512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.471512 (E_RNA) where: Base-Base interactions energy: -400.997 where: short stacking energy: -145.591 Base-Backbone interact. energy: 0.790 local terms energy: -198.264618 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -32.183 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: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -726.149695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.149695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.149695 (E_RNA) where: Base-Base interactions energy: -399.295 where: short stacking energy: -155.793 Base-Backbone interact. energy: 5.028 local terms energy: -205.882554 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -33.485 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: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -718.731695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.731695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.731695 (E_RNA) where: Base-Base interactions energy: -390.313 where: short stacking energy: -152.670 Base-Backbone interact. energy: 8.058 local terms energy: -210.476646 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -43.876 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: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -725.102840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.102840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.102840 (E_RNA) where: Base-Base interactions energy: -399.119 where: short stacking energy: -154.822 Base-Backbone interact. energy: 3.270 local terms energy: -203.254389 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -31.500 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: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -718.752574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.752574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.752574 (E_RNA) where: Base-Base interactions energy: -394.193 where: short stacking energy: -154.023 Base-Backbone interact. energy: 1.980 local terms energy: -200.539355 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -44.250 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: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -742.856496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.856496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.856496 (E_RNA) where: Base-Base interactions energy: -412.092 where: short stacking energy: -159.836 Base-Backbone interact. energy: 1.174 local terms energy: -205.938085 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -28.439 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: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -737.776997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.776997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.776997 (E_RNA) where: Base-Base interactions energy: -412.538 where: short stacking energy: -162.728 Base-Backbone interact. energy: 8.156 local terms energy: -207.394371 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -41.959 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: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -743.271681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.271681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.271681 (E_RNA) where: Base-Base interactions energy: -418.604 where: short stacking energy: -156.070 Base-Backbone interact. energy: 7.371 local terms energy: -206.038242 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -41.750 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: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -743.312069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.312069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.312069 (E_RNA) where: Base-Base interactions energy: -413.735 where: short stacking energy: -153.038 Base-Backbone interact. energy: 3.610 local terms energy: -207.187016 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -45.057 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: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -731.218189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.218189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.218189 (E_RNA) where: Base-Base interactions energy: -398.060 where: short stacking energy: -154.171 Base-Backbone interact. energy: 1.856 local terms energy: -209.014188 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -32.498 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: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -726.212944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.212944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.212944 (E_RNA) where: Base-Base interactions energy: -401.307 where: short stacking energy: -154.201 Base-Backbone interact. energy: 3.747 local terms energy: -202.653600 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -29.277 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: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -717.753730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.753730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.753730 (E_RNA) where: Base-Base interactions energy: -392.047 where: short stacking energy: -151.425 Base-Backbone interact. energy: 2.534 local terms energy: -202.240382 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -29.232 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: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -727.987862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.987862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.987862 (E_RNA) where: Base-Base interactions energy: -405.178 where: short stacking energy: -158.623 Base-Backbone interact. energy: 8.032 local terms energy: -204.841485 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -45.715 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: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -713.943810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.943810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.943810 (E_RNA) where: Base-Base interactions energy: -384.506 where: short stacking energy: -152.122 Base-Backbone interact. energy: 5.106 local terms energy: -208.543816 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -32.890 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: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -725.554124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.554124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.554124 (E_RNA) where: Base-Base interactions energy: -402.091 where: short stacking energy: -149.763 Base-Backbone interact. energy: 4.855 local terms energy: -202.318777 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -32.213 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: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -742.080642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.080642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.080642 (E_RNA) where: Base-Base interactions energy: -410.910 where: short stacking energy: -157.134 Base-Backbone interact. energy: 0.652 local terms energy: -205.823130 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -44.928 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: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -742.924477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.924477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.924477 (E_RNA) where: Base-Base interactions energy: -409.987 where: short stacking energy: -157.120 Base-Backbone interact. energy: 0.850 local terms energy: -207.787339 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -33.980 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: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -730.415358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.415358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.415358 (E_RNA) where: Base-Base interactions energy: -411.119 where: short stacking energy: -154.266 Base-Backbone interact. energy: 7.683 local terms energy: -200.979094 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -43.050 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: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -744.873276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.873276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.873276 (E_RNA) where: Base-Base interactions energy: -415.193 where: short stacking energy: -158.313 Base-Backbone interact. energy: 3.543 local terms energy: -207.223717 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -44.618 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: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -729.159502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.159502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.159502 (E_RNA) where: Base-Base interactions energy: -411.545 where: short stacking energy: -151.847 Base-Backbone interact. energy: 8.649 local terms energy: -200.263076 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -41.694 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: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -737.435852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.435852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.435852 (E_RNA) where: Base-Base interactions energy: -411.447 where: short stacking energy: -153.049 Base-Backbone interact. energy: 5.986 local terms energy: -205.974347 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -42.285 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: 45 Temperature: 1.200000 Total energy: -720.266084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.266084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.066084 (E_RNA) where: Base-Base interactions energy: -394.334 where: short stacking energy: -156.863 Base-Backbone interact. energy: 2.018 local terms energy: -203.749147 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -723.020074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.020074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.020074 (E_RNA) where: Base-Base interactions energy: -400.939 where: short stacking energy: -152.031 Base-Backbone interact. energy: 8.318 local terms energy: -204.399408 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -44.320 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: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -715.981939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.981939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.981939 (E_RNA) where: Base-Base interactions energy: -386.092 where: short stacking energy: -153.362 Base-Backbone interact. energy: 1.553 local terms energy: -205.442331 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -31.044 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: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -724.831632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.831632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.831632 (E_RNA) where: Base-Base interactions energy: -404.202 where: short stacking energy: -152.922 Base-Backbone interact. energy: 4.103 local terms energy: -198.733169 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -32.140 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: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -745.130388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.130388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.130388 (E_RNA) where: Base-Base interactions energy: -410.492 where: short stacking energy: -158.685 Base-Backbone interact. energy: 5.343 local terms energy: -213.980964 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -45.579 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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -736.075388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.075388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.075388 (E_RNA) where: Base-Base interactions energy: -404.415 where: short stacking energy: -158.217 Base-Backbone interact. energy: 7.741 local terms energy: -213.400828 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -33.287 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: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -746.658658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.658658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.658658 (E_RNA) where: Base-Base interactions energy: -420.945 where: short stacking energy: -159.997 Base-Backbone interact. energy: 2.411 local terms energy: -202.124651 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -28.177 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: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -733.926284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.926284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.926284 (E_RNA) where: Base-Base interactions energy: -406.971 where: short stacking energy: -152.399 Base-Backbone interact. energy: 1.930 local terms energy: -202.886064 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -29.488 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -738.626076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.626076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.626076 (E_RNA) where: Base-Base interactions energy: -409.449 where: short stacking energy: -154.757 Base-Backbone interact. energy: 5.026 local terms energy: -208.203426 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -31.191 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: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -724.701825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.701825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.701825 (E_RNA) where: Base-Base interactions energy: -406.080 where: short stacking energy: -158.533 Base-Backbone interact. energy: 7.586 local terms energy: -200.207832 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -44.340 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: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -724.027451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.027451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.027451 (E_RNA) where: Base-Base interactions energy: -395.507 where: short stacking energy: -146.577 Base-Backbone interact. energy: 2.835 local terms energy: -205.355378 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -42.333 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: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -719.486392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.486392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.486392 (E_RNA) where: Base-Base interactions energy: -399.731 where: short stacking energy: -157.793 Base-Backbone interact. energy: 7.807 local terms energy: -201.562102 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -31.849 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: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -725.161094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.161094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.161094 (E_RNA) where: Base-Base interactions energy: -397.622 where: short stacking energy: -154.806 Base-Backbone interact. energy: 2.497 local terms energy: -204.035530 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -45.482 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: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -709.270094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.270094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.270094 (E_RNA) where: Base-Base interactions energy: -389.428 where: short stacking energy: -157.148 Base-Backbone interact. energy: 4.989 local terms energy: -198.831250 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -31.165 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: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -746.905537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.905537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.905537 (E_RNA) where: Base-Base interactions energy: -412.310 where: short stacking energy: -163.150 Base-Backbone interact. energy: 1.011 local terms energy: -209.606752 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -45.982 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: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -746.523956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.523956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.523956 (E_RNA) where: Base-Base interactions energy: -411.677 where: short stacking energy: -160.707 Base-Backbone interact. energy: 1.525 local terms energy: -210.372191 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -45.370 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: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -727.018837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.018837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.018837 (E_RNA) where: Base-Base interactions energy: -406.575 where: short stacking energy: -157.033 Base-Backbone interact. energy: 9.512 local terms energy: -203.956008 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -45.126 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: 47 Temperature: 1.050000 Total energy: -736.469690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.469690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.469690 (E_RNA) where: Base-Base interactions energy: -412.659 where: short stacking energy: -158.607 Base-Backbone interact. energy: 7.718 local terms energy: -205.529079 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -30.607 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: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -729.530400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.530400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.530400 (E_RNA) where: Base-Base interactions energy: -403.444 where: short stacking energy: -159.155 Base-Backbone interact. energy: 4.752 local terms energy: -204.838754 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -32.091 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: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -729.961840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.961840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.961840 (E_RNA) where: Base-Base interactions energy: -402.979 where: short stacking energy: -148.770 Base-Backbone interact. energy: 9.108 local terms energy: -210.090847 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -32.944 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: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -728.969669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.969669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.969669 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -151.734 Base-Backbone interact. energy: 1.568 local terms energy: -204.467309 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -31.790 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: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -726.552107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.552107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.552107 (E_RNA) where: Base-Base interactions energy: -393.967 where: short stacking energy: -148.884 Base-Backbone interact. energy: 1.570 local terms energy: -208.154716 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -31.403 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: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -720.820023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.820023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.820023 (E_RNA) where: Base-Base interactions energy: -397.844 where: short stacking energy: -155.858 Base-Backbone interact. energy: 7.892 local terms energy: -204.868305 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -34.594 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: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -722.409685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.409685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.409685 (E_RNA) where: Base-Base interactions energy: -404.013 where: short stacking energy: -148.910 Base-Backbone interact. energy: 8.342 local terms energy: -200.738343 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -31.595 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: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -747.926020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.926020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.926020 (E_RNA) where: Base-Base interactions energy: -412.649 where: short stacking energy: -161.330 Base-Backbone interact. energy: 1.025 local terms energy: -210.302527 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -44.168 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -739.223683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.223683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.223683 (E_RNA) where: Base-Base interactions energy: -406.368 where: short stacking energy: -159.066 Base-Backbone interact. energy: 2.364 local terms energy: -209.219379 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -45.886 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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -733.870061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.870061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.870061 (E_RNA) where: Base-Base interactions energy: -402.106 where: short stacking energy: -158.594 Base-Backbone interact. energy: 3.655 local terms energy: -209.418438 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -44.898 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -743.103868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.103868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.103868 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -156.917 Base-Backbone interact. energy: 7.514 local terms energy: -202.095288 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -45.281 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: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -731.909452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.909452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.909452 (E_RNA) where: Base-Base interactions energy: -401.513 where: short stacking energy: -151.445 Base-Backbone interact. energy: 1.007 local terms energy: -205.404140 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -33.914 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: 48 Temperature: 1.150000 Total energy: -726.033474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.033474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.033474 (E_RNA) where: Base-Base interactions energy: -393.867 where: short stacking energy: -152.456 Base-Backbone interact. energy: 2.114 local terms energy: -208.279906 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -32.891 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: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -721.811860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.811860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.811860 (E_RNA) where: Base-Base interactions energy: -397.262 where: short stacking energy: -151.401 Base-Backbone interact. energy: 2.146 local terms energy: -200.696317 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -41.449 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: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -726.490651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.490651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.490651 (E_RNA) where: Base-Base interactions energy: -404.711 where: short stacking energy: -158.951 Base-Backbone interact. energy: 3.299 local terms energy: -199.078948 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -42.732 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: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -725.696014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.696014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.696014 (E_RNA) where: Base-Base interactions energy: -400.105 where: short stacking energy: -150.563 Base-Backbone interact. energy: 6.645 local terms energy: -206.235845 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -32.911 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: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -725.661032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.661032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.661032 (E_RNA) where: Base-Base interactions energy: -402.584 where: short stacking energy: -151.727 Base-Backbone interact. energy: 7.297 local terms energy: -204.374563 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -43.524 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: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -747.828118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.828118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.828118 (E_RNA) where: Base-Base interactions energy: -413.204 where: short stacking energy: -160.386 Base-Backbone interact. energy: 0.392 local terms energy: -209.015597 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -30.721 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: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -732.189526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.189526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.189526 (E_RNA) where: Base-Base interactions energy: -403.473 where: short stacking energy: -160.658 Base-Backbone interact. energy: 2.005 local terms energy: -204.721464 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -27.713 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: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -730.827365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.827365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.827365 (E_RNA) where: Base-Base interactions energy: -401.734 where: short stacking energy: -157.192 Base-Backbone interact. energy: 3.549 local terms energy: -206.642854 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -44.228 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: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -741.593232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.593232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.593232 (E_RNA) where: Base-Base interactions energy: -419.449 where: short stacking energy: -158.108 Base-Backbone interact. energy: 7.817 local terms energy: -203.960960 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -29.788 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: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -739.009958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.009958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.009958 (E_RNA) where: Base-Base interactions energy: -406.864 where: short stacking energy: -155.803 Base-Backbone interact. energy: 3.307 local terms energy: -209.452751 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -46.631 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: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -727.839155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.839155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.839155 (E_RNA) where: Base-Base interactions energy: -399.851 where: short stacking energy: -158.754 Base-Backbone interact. energy: 1.480 local terms energy: -203.469007 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -41.865 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: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -732.032821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.032821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.832821 (E_RNA) where: Base-Base interactions energy: -404.208 where: short stacking energy: -153.223 Base-Backbone interact. energy: 2.542 local terms energy: -206.166586 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -32.196 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: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -725.876708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.876708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.876708 (E_RNA) where: Base-Base interactions energy: -403.406 where: short stacking energy: -151.503 Base-Backbone interact. energy: 4.366 local terms energy: -200.836287 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -44.464 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: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -716.167418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.167418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167418 (E_RNA) where: Base-Base interactions energy: -385.547 where: short stacking energy: -142.902 Base-Backbone interact. energy: 2.021 local terms energy: -206.641301 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -41.231 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: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -713.197742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.197742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.197742 (E_RNA) where: Base-Base interactions energy: -388.658 where: short stacking energy: -148.358 Base-Backbone interact. energy: 4.113 local terms energy: -202.653125 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -39.575 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: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -734.348271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.348271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.348271 (E_RNA) where: Base-Base interactions energy: -403.805 where: short stacking energy: -149.362 Base-Backbone interact. energy: 1.650 local terms energy: -206.193483 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -42.441 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: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -744.252031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.252031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.252031 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -150.934 Base-Backbone interact. energy: 2.397 local terms energy: -200.991845 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -29.542 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: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -741.380930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.380930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.180930 (E_RNA) where: Base-Base interactions energy: -408.399 where: short stacking energy: -159.357 Base-Backbone interact. energy: 2.054 local terms energy: -210.835898 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -738.389505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.389505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.389505 (E_RNA) where: Base-Base interactions energy: -411.827 where: short stacking energy: -151.990 Base-Backbone interact. energy: 7.691 local terms energy: -208.253167 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -32.545 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: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -734.249653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.249653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.249653 (E_RNA) where: Base-Base interactions energy: -410.469 where: short stacking energy: -151.283 Base-Backbone interact. energy: 1.570 local terms energy: -199.350689 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -43.356 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: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -734.829277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.829277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.829277 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -160.908 Base-Backbone interact. energy: 8.019 local terms energy: -202.232876 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -30.979 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: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -721.418817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.418817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.018817 (E_RNA) where: Base-Base interactions energy: -400.185 where: short stacking energy: -160.166 Base-Backbone interact. energy: 1.661 local terms energy: -200.495577 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -44.398 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: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -721.300372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.300372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.300372 (E_RNA) where: Base-Base interactions energy: -391.885 where: short stacking energy: -148.847 Base-Backbone interact. energy: 1.675 local terms energy: -205.089846 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -42.570 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: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -724.596307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.596307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.596307 (E_RNA) where: Base-Base interactions energy: -400.633 where: short stacking energy: -156.040 Base-Backbone interact. energy: 6.786 local terms energy: -204.749042 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -33.993 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: 50 Temperature: 1.350000 Total energy: -720.276134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.276134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.276134 (E_RNA) where: Base-Base interactions energy: -395.638 where: short stacking energy: -156.159 Base-Backbone interact. energy: 2.586 local terms energy: -201.224013 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -45.886 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: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -731.311824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.311824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.311824 (E_RNA) where: Base-Base interactions energy: -403.610 where: short stacking energy: -150.764 Base-Backbone interact. energy: 2.409 local terms energy: -204.110090 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -42.427 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: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -741.861370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.861370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.861370 (E_RNA) where: Base-Base interactions energy: -410.021 where: short stacking energy: -155.796 Base-Backbone interact. energy: 4.060 local terms energy: -209.900681 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -31.560 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: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -733.124220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.124220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.124220 (E_RNA) where: Base-Base interactions energy: -401.883 where: short stacking energy: -154.770 Base-Backbone interact. energy: 2.056 local terms energy: -207.297666 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -41.303 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: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -738.380612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.380612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.380612 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -156.893 Base-Backbone interact. energy: 8.511 local terms energy: -210.762661 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -44.464 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: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -730.509336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.509336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.509336 (E_RNA) where: Base-Base interactions energy: -402.937 where: short stacking energy: -151.859 Base-Backbone interact. energy: 2.752 local terms energy: -204.323718 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -33.215 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: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -730.106433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.106433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.106433 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -154.928 Base-Backbone interact. energy: 5.199 local terms energy: -202.969676 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -31.561 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: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -727.003680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.003680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.003680 (E_RNA) where: Base-Base interactions energy: -398.385 where: short stacking energy: -158.427 Base-Backbone interact. energy: 2.679 local terms energy: -205.297646 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -45.632 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: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -720.321605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.321605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.321605 (E_RNA) where: Base-Base interactions energy: -395.533 where: short stacking energy: -156.355 Base-Backbone interact. energy: 8.058 local terms energy: -206.846539 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -45.394 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: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -737.324929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.324929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.324929 (E_RNA) where: Base-Base interactions energy: -420.215 where: short stacking energy: -156.993 Base-Backbone interact. energy: 3.648 local terms energy: -194.758156 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -27.977 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: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -718.223375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.223375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023375 (E_RNA) where: Base-Base interactions energy: -395.025 where: short stacking energy: -154.219 Base-Backbone interact. energy: 1.778 local terms energy: -200.776900 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -741.054035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.054035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.054035 (E_RNA) where: Base-Base interactions energy: -408.946 where: short stacking energy: -160.797 Base-Backbone interact. energy: 2.744 local terms energy: -208.851766 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -33.465 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: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -746.596243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.596243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.596243 (E_RNA) where: Base-Base interactions energy: -415.024 where: short stacking energy: -163.397 Base-Backbone interact. energy: 2.198 local terms energy: -207.770409 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -47.027 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: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -747.616064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.616064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.616064 (E_RNA) where: Base-Base interactions energy: -411.401 where: short stacking energy: -158.100 Base-Backbone interact. energy: 1.795 local terms energy: -212.010293 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -45.851 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: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -739.058954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.058954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.858954 (E_RNA) where: Base-Base interactions energy: -416.957 where: short stacking energy: -159.540 Base-Backbone interact. energy: 8.036 local terms energy: -205.938032 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -726.618850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.618850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.618850 (E_RNA) where: Base-Base interactions energy: -396.185 where: short stacking energy: -157.429 Base-Backbone interact. energy: 4.283 local terms energy: -208.717533 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -43.980 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: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -725.394660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.394660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.394660 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -153.620 Base-Backbone interact. energy: 1.283 local terms energy: -206.043849 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -35.821 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: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -724.744732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.744732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.544732 (E_RNA) where: Base-Base interactions energy: -399.596 where: short stacking energy: -155.476 Base-Backbone interact. energy: 1.716 local terms energy: -202.664744 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -729.354835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.354835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.354835 (E_RNA) where: Base-Base interactions energy: -404.118 where: short stacking energy: -150.303 Base-Backbone interact. energy: 6.416 local terms energy: -205.653069 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -31.108 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: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -716.873038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.873038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.873038 (E_RNA) where: Base-Base interactions energy: -390.345 where: short stacking energy: -150.149 Base-Backbone interact. energy: 2.565 local terms energy: -203.092684 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -41.214 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: 52 Temperature: 1.350000 Total energy: -726.351131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.351131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.351131 (E_RNA) where: Base-Base interactions energy: -397.380 where: short stacking energy: -155.352 Base-Backbone interact. energy: 2.096 local terms energy: -205.066549 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -44.645 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: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -732.129993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.129993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.129993 (E_RNA) where: Base-Base interactions energy: -408.464 where: short stacking energy: -161.306 Base-Backbone interact. energy: 2.257 local terms energy: -199.923342 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -41.646 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: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -754.167480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.167480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.167480 (E_RNA) where: Base-Base interactions energy: -424.458 where: short stacking energy: -157.380 Base-Backbone interact. energy: 3.359 local terms energy: -207.069042 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -44.642 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: 53 Temperature: 1.000000 Total energy: -742.459759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.459759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.459759 (E_RNA) where: Base-Base interactions energy: -413.471 where: short stacking energy: -162.972 Base-Backbone interact. energy: 0.912 local terms energy: -203.900325 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -46.153 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: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -743.361705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.361705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.361705 (E_RNA) where: Base-Base interactions energy: -424.139 where: short stacking energy: -159.169 Base-Backbone interact. energy: 7.780 local terms energy: -201.002422 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -43.588 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: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -731.369367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.369367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.369367 (E_RNA) where: Base-Base interactions energy: -401.665 where: short stacking energy: -160.752 Base-Backbone interact. energy: 1.018 local terms energy: -204.721643 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -33.997 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: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -736.705463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.705463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.705463 (E_RNA) where: Base-Base interactions energy: -405.508 where: short stacking energy: -153.581 Base-Backbone interact. energy: -0.437 local terms energy: -204.760747 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -32.824 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: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -726.784892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.784892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.584892 (E_RNA) where: Base-Base interactions energy: -399.272 where: short stacking energy: -154.661 Base-Backbone interact. energy: 1.967 local terms energy: -205.279766 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -728.050098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.050098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.050098 (E_RNA) where: Base-Base interactions energy: -405.119 where: short stacking energy: -152.670 Base-Backbone interact. energy: 3.372 local terms energy: -200.303144 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -41.825 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: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -728.713717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.713717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.713717 (E_RNA) where: Base-Base interactions energy: -397.333 where: short stacking energy: -156.562 Base-Backbone interact. energy: 2.798 local terms energy: -208.179186 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -45.465 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: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -733.266380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.266380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.266380 (E_RNA) where: Base-Base interactions energy: -402.867 where: short stacking energy: -154.691 Base-Backbone interact. energy: 0.053 local terms energy: -204.452782 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -45.900 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: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -746.512362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.512362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.512362 (E_RNA) where: Base-Base interactions energy: -414.272 where: short stacking energy: -155.857 Base-Backbone interact. energy: 1.865 local terms energy: -208.105782 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -32.983 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -730.957469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.957469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.957469 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -158.004 Base-Backbone interact. energy: 1.217 local terms energy: -205.643181 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -30.470 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: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -737.790666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.790666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.790666 (E_RNA) where: Base-Base interactions energy: -406.179 where: short stacking energy: -158.404 Base-Backbone interact. energy: 3.565 local terms energy: -209.176872 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -33.336 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: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -745.652582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.652582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.652582 (E_RNA) where: Base-Base interactions energy: -415.643 where: short stacking energy: -155.554 Base-Backbone interact. energy: 4.091 local terms energy: -208.100905 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -33.939 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: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -726.883897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.883897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.883897 (E_RNA) where: Base-Base interactions energy: -402.886 where: short stacking energy: -152.793 Base-Backbone interact. energy: 7.241 local terms energy: -205.238729 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -33.291 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: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -725.700257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.700257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.700257 (E_RNA) where: Base-Base interactions energy: -397.623 where: short stacking energy: -152.506 Base-Backbone interact. energy: 3.185 local terms energy: -205.261483 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -45.728 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: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -723.728807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.728807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728807 (E_RNA) where: Base-Base interactions energy: -410.860 where: short stacking energy: -151.755 Base-Backbone interact. energy: 7.989 local terms energy: -194.858359 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -41.003 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: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -727.268782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.268782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.268782 (E_RNA) where: Base-Base interactions energy: -399.806 where: short stacking energy: -151.566 Base-Backbone interact. energy: 1.968 local terms energy: -203.430851 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -32.123 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: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -722.449333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.449333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.449333 (E_RNA) where: Base-Base interactions energy: -397.847 where: short stacking energy: -146.997 Base-Backbone interact. energy: 0.826 local terms energy: -199.428984 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -41.253 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: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -715.335339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.335339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.335339 (E_RNA) where: Base-Base interactions energy: -389.499 where: short stacking energy: -152.932 Base-Backbone interact. energy: 1.971 local terms energy: -201.806917 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -39.952 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: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -756.703886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.703886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.703886 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -155.995 Base-Backbone interact. energy: 2.900 local terms energy: -211.782824 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -30.205 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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -739.809736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.809736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.809736 (E_RNA) where: Base-Base interactions energy: -410.909 where: short stacking energy: -160.829 Base-Backbone interact. energy: 2.651 local terms energy: -205.551927 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -32.354 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: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -733.470753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.470753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.270753 (E_RNA) where: Base-Base interactions energy: -406.111 where: short stacking energy: -156.560 Base-Backbone interact. energy: 2.120 local terms energy: -205.280376 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -735.355793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.355793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.355793 (E_RNA) where: Base-Base interactions energy: -408.136 where: short stacking energy: -161.860 Base-Backbone interact. energy: 2.912 local terms energy: -204.131313 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -45.511 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: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -740.952760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.952760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.952760 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -159.837 Base-Backbone interact. energy: 2.714 local terms energy: -208.623337 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -31.685 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: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -731.033848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.033848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.033848 (E_RNA) where: Base-Base interactions energy: -412.016 where: short stacking energy: -148.845 Base-Backbone interact. energy: 6.640 local terms energy: -199.657991 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -41.482 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: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -720.205645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.205645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.205645 (E_RNA) where: Base-Base interactions energy: -398.633 where: short stacking energy: -151.907 Base-Backbone interact. energy: 10.018 local terms energy: -205.590260 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: -126.000 (S_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: 55 Temperature: 1.250000 Total energy: -722.163059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.163059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.163059 (E_RNA) where: Base-Base interactions energy: -397.290 where: short stacking energy: -147.613 Base-Backbone interact. energy: 1.851 local terms energy: -200.724396 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -39.944 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: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -723.504844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.504844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.504844 (E_RNA) where: Base-Base interactions energy: -400.160 where: short stacking energy: -147.898 Base-Backbone interact. energy: 7.727 local terms energy: -205.071633 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -31.211 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: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -719.964269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.964269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.964269 (E_RNA) where: Base-Base interactions energy: -402.089 where: short stacking energy: -154.658 Base-Backbone interact. energy: 3.254 local terms energy: -195.129153 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -43.212 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: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -744.651677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.651677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.651677 (E_RNA) where: Base-Base interactions energy: -410.312 where: short stacking energy: -158.709 Base-Backbone interact. energy: 0.403 local terms energy: -208.743142 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -45.486 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: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -743.042642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.042642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.042642 (E_RNA) where: Base-Base interactions energy: -417.970 where: short stacking energy: -165.118 Base-Backbone interact. energy: 3.570 local terms energy: -202.642036 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -31.952 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: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -737.863503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.863503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.863503 (E_RNA) where: Base-Base interactions energy: -413.151 where: short stacking energy: -157.961 Base-Backbone interact. energy: 8.744 local terms energy: -207.456531 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -43.017 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -730.909636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.909636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.909636 (E_RNA) where: Base-Base interactions energy: -398.727 where: short stacking energy: -152.089 Base-Backbone interact. energy: 1.757 local terms energy: -207.939723 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -42.009 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: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -729.283485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.283485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.083485 (E_RNA) where: Base-Base interactions energy: -404.862 where: short stacking energy: -160.621 Base-Backbone interact. energy: 9.080 local terms energy: -209.301341 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -736.568995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.568995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.568995 (E_RNA) where: Base-Base interactions energy: -410.827 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.677 local terms energy: -199.065420 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -45.550 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -727.417799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.417799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.417799 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -146.824 Base-Backbone interact. energy: 2.699 local terms energy: -204.350048 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -41.500 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: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -717.959679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.959679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.959679 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -157.444 Base-Backbone interact. energy: 8.033 local terms energy: -196.596968 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -41.085 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: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -725.298020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.298020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.298020 (E_RNA) where: Base-Base interactions energy: -402.813 where: short stacking energy: -150.958 Base-Backbone interact. energy: 2.424 local terms energy: -198.909429 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -40.228 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: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -721.041715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.041715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.041715 (E_RNA) where: Base-Base interactions energy: -401.884 where: short stacking energy: -147.749 Base-Backbone interact. energy: 7.317 local terms energy: -200.475012 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -39.920 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: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -744.151763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.151763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.151763 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -163.751 Base-Backbone interact. energy: 2.365 local terms energy: -207.593920 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -44.202 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: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -738.294811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.294811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.294811 (E_RNA) where: Base-Base interactions energy: -416.572 where: short stacking energy: -158.335 Base-Backbone interact. energy: 8.649 local terms energy: -204.371908 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -45.088 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: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -739.597487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.597487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.597487 (E_RNA) where: Base-Base interactions energy: -408.859 where: short stacking energy: -156.584 Base-Backbone interact. energy: 3.215 local terms energy: -207.953376 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -44.893 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: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -728.773559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.773559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.773559 (E_RNA) where: Base-Base interactions energy: -402.092 where: short stacking energy: -155.666 Base-Backbone interact. energy: 6.413 local terms energy: -207.094565 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -31.017 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: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -737.105954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.105954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.105954 (E_RNA) where: Base-Base interactions energy: -412.207 where: short stacking energy: -159.467 Base-Backbone interact. energy: 2.036 local terms energy: -200.934699 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -31.838 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -729.436570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.436570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.436570 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -163.145 Base-Backbone interact. energy: 5.142 local terms energy: -201.558067 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -45.397 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: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -730.475014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.475014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.475014 (E_RNA) where: Base-Base interactions energy: -401.740 where: short stacking energy: -152.962 Base-Backbone interact. energy: 2.320 local terms energy: -205.054933 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -43.321 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: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -738.332881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.332881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.332881 (E_RNA) where: Base-Base interactions energy: -416.699 where: short stacking energy: -153.725 Base-Backbone interact. energy: 5.893 local terms energy: -201.526949 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -43.194 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: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -714.960530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.960530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.960530 (E_RNA) where: Base-Base interactions energy: -390.143 where: short stacking energy: -148.056 Base-Backbone interact. energy: 4.768 local terms energy: -203.585815 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -44.384 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: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -717.367600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.367600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.367600 (E_RNA) where: Base-Base interactions energy: -394.939 where: short stacking energy: -150.728 Base-Backbone interact. energy: 8.927 local terms energy: -205.355074 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -34.406 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: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -742.019787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.019787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.019787 (E_RNA) where: Base-Base interactions energy: -412.644 where: short stacking energy: -165.027 Base-Backbone interact. energy: 7.908 local terms energy: -211.283911 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -46.550 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: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -739.541318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.541318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.541318 (E_RNA) where: Base-Base interactions energy: -410.402 where: short stacking energy: -157.451 Base-Backbone interact. energy: 3.927 local terms energy: -207.066652 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -42.350 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: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -747.014755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.014755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.014755 (E_RNA) where: Base-Base interactions energy: -411.596 where: short stacking energy: -160.528 Base-Backbone interact. energy: 0.978 local terms energy: -210.396870 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -32.513 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: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -742.178085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.178085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.178085 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -155.302 Base-Backbone interact. energy: 7.577 local terms energy: -204.281861 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -32.920 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: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -729.734824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.734824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.734824 (E_RNA) where: Base-Base interactions energy: -396.012 where: short stacking energy: -149.763 Base-Backbone interact. energy: 3.149 local terms energy: -210.871798 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -35.280 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: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -736.616748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.616748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.616748 (E_RNA) where: Base-Base interactions energy: -408.597 where: short stacking energy: -157.007 Base-Backbone interact. energy: 4.369 local terms energy: -206.388146 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -45.343 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: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -727.450595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.450595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.450595 (E_RNA) where: Base-Base interactions energy: -402.649 where: short stacking energy: -152.001 Base-Backbone interact. energy: 2.163 local terms energy: -200.965122 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -45.668 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: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -726.243763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.243763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.243763 (E_RNA) where: Base-Base interactions energy: -402.349 where: short stacking energy: -154.752 Base-Backbone interact. energy: 1.179 local terms energy: -199.073686 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -43.633 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: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -719.351521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.351521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.351521 (E_RNA) where: Base-Base interactions energy: -392.867 where: short stacking energy: -154.209 Base-Backbone interact. energy: 6.146 local terms energy: -206.630353 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -35.245 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: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -720.490707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.490707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.490707 (E_RNA) where: Base-Base interactions energy: -402.056 where: short stacking energy: -154.761 Base-Backbone interact. energy: 8.027 local terms energy: -200.462012 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -42.264 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: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -738.003111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.003111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.003111 (E_RNA) where: Base-Base interactions energy: -414.708 where: short stacking energy: -152.739 Base-Backbone interact. energy: 7.921 local terms energy: -205.215743 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -32.639 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: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -743.376230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.376230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.376230 (E_RNA) where: Base-Base interactions energy: -410.922 where: short stacking energy: -159.778 Base-Backbone interact. energy: 1.567 local terms energy: -208.021342 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -46.234 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: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -738.215569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.215569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.215569 (E_RNA) where: Base-Base interactions energy: -409.652 where: short stacking energy: -158.343 Base-Backbone interact. energy: 2.460 local terms energy: -205.023347 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -32.773 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: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -745.771524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.771524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.771524 (E_RNA) where: Base-Base interactions energy: -419.026 where: short stacking energy: -153.989 Base-Backbone interact. energy: 7.182 local terms energy: -207.927370 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -30.695 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: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -733.929644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.929644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.929644 (E_RNA) where: Base-Base interactions energy: -402.117 where: short stacking energy: -160.223 Base-Backbone interact. energy: 0.306 local terms energy: -206.118008 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -34.609 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: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -738.631180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.631180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.631180 (E_RNA) where: Base-Base interactions energy: -413.850 where: short stacking energy: -163.445 Base-Backbone interact. energy: 1.770 local terms energy: -200.550962 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -44.899 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: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -725.273299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.273299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.273299 (E_RNA) where: Base-Base interactions energy: -398.587 where: short stacking energy: -151.244 Base-Backbone interact. energy: 2.381 local terms energy: -203.067369 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -30.756 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: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -727.812049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.812049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.812049 (E_RNA) where: Base-Base interactions energy: -404.690 where: short stacking energy: -158.526 Base-Backbone interact. energy: 3.009 local terms energy: -200.130421 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -44.025 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: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -724.335072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.335072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.335072 (E_RNA) where: Base-Base interactions energy: -393.354 where: short stacking energy: -153.419 Base-Backbone interact. energy: 1.699 local terms energy: -206.680132 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -43.528 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: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -719.262106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.262106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.262106 (E_RNA) where: Base-Base interactions energy: -395.478 where: short stacking energy: -147.716 Base-Backbone interact. energy: 3.345 local terms energy: -201.129131 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -30.237 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: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -747.217116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.217116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.217116 (E_RNA) where: Base-Base interactions energy: -416.667 where: short stacking energy: -162.848 Base-Backbone interact. energy: 1.937 local terms energy: -206.487217 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -45.103 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: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -741.881789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.881789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.881789 (E_RNA) where: Base-Base interactions energy: -415.519 where: short stacking energy: -158.999 Base-Backbone interact. energy: 7.307 local terms energy: -207.670464 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -45.155 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: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -736.057915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.057915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.057915 (E_RNA) where: Base-Base interactions energy: -405.122 where: short stacking energy: -156.913 Base-Backbone interact. energy: 1.671 local terms energy: -206.607701 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -34.356 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: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -735.208546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.208546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.208546 (E_RNA) where: Base-Base interactions energy: -415.584 where: short stacking energy: -160.423 Base-Backbone interact. energy: 7.892 local terms energy: -201.517146 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -31.611 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: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -726.302467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.302467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.302467 (E_RNA) where: Base-Base interactions energy: -403.449 where: short stacking energy: -161.346 Base-Backbone interact. energy: 5.180 local terms energy: -202.033881 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -45.913 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: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -731.117502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.117502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.117502 (E_RNA) where: Base-Base interactions energy: -407.874 where: short stacking energy: -152.950 Base-Backbone interact. energy: 8.369 local terms energy: -205.612499 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -33.627 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: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -726.298503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.298503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.298503 (E_RNA) where: Base-Base interactions energy: -394.727 where: short stacking energy: -155.568 Base-Backbone interact. energy: 2.960 local terms energy: -208.531796 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -45.363 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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -721.485453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.485453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.485453 (E_RNA) where: Base-Base interactions energy: -402.240 where: short stacking energy: -155.464 Base-Backbone interact. energy: 7.946 local terms energy: -201.191453 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -32.010 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: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -720.401737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.401737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.401737 (E_RNA) where: Base-Base interactions energy: -400.824 where: short stacking energy: -155.638 Base-Backbone interact. energy: 7.952 local terms energy: -201.529792 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -30.161 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: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -712.169367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.169367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.169367 (E_RNA) where: Base-Base interactions energy: -395.472 where: short stacking energy: -151.059 Base-Backbone interact. energy: 10.000 local terms energy: -200.697661 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -45.486 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: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -748.256874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.256874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.256874 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -163.340 Base-Backbone interact. energy: 1.898 local terms energy: -205.928966 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -45.281 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: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -736.763060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.763060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.763060 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -153.463 Base-Backbone interact. energy: 2.500 local terms energy: -200.982159 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -43.149 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: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -743.147104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.147104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.147104 (E_RNA) where: Base-Base interactions energy: -423.123 where: short stacking energy: -158.503 Base-Backbone interact. energy: 11.084 local terms energy: -205.108336 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -45.095 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: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -733.273651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.273651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.273651 (E_RNA) where: Base-Base interactions energy: -407.803 where: short stacking energy: -159.448 Base-Backbone interact. energy: 1.575 local terms energy: -201.045205 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -32.908 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: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -739.758788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.758788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.758788 (E_RNA) where: Base-Base interactions energy: -408.469 where: short stacking energy: -158.717 Base-Backbone interact. energy: 4.885 local terms energy: -210.174549 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -47.049 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: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -730.814264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.814264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.814264 (E_RNA) where: Base-Base interactions energy: -400.439 where: short stacking energy: -152.119 Base-Backbone interact. energy: 3.160 local terms energy: -207.534935 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -44.780 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: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -722.375885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.375885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.375885 (E_RNA) where: Base-Base interactions energy: -391.277 where: short stacking energy: -154.782 Base-Backbone interact. energy: 3.148 local terms energy: -208.246955 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -44.957 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: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -723.701381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.701381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.501381 (E_RNA) where: Base-Base interactions energy: -396.488 where: short stacking energy: -154.196 Base-Backbone interact. energy: 1.822 local terms energy: -204.836112 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -722.735353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.735353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.735353 (E_RNA) where: Base-Base interactions energy: -400.015 where: short stacking energy: -151.359 Base-Backbone interact. energy: 8.236 local terms energy: -204.956160 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -42.981 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: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -715.571608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.571608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.571608 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -152.639 Base-Backbone interact. energy: 1.732 local terms energy: -200.614517 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -41.097 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: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -754.773016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.773016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.773016 (E_RNA) where: Base-Base interactions energy: -423.880 where: short stacking energy: -158.031 Base-Backbone interact. energy: 2.657 local terms energy: -207.549420 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -33.255 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: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -738.268044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.268044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.268044 (E_RNA) where: Base-Base interactions energy: -415.802 where: short stacking energy: -152.594 Base-Backbone interact. energy: 7.690 local terms energy: -204.156292 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -32.605 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: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -737.271804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.271804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.271804 (E_RNA) where: Base-Base interactions energy: -412.066 where: short stacking energy: -156.061 Base-Backbone interact. energy: 2.462 local terms energy: -201.668142 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -30.288 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: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -739.144546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.144546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.144546 (E_RNA) where: Base-Base interactions energy: -417.726 where: short stacking energy: -155.794 Base-Backbone interact. energy: 8.749 local terms energy: -204.167401 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -41.442 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: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -723.548652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.548652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.548652 (E_RNA) where: Base-Base interactions energy: -399.420 where: short stacking energy: -159.104 Base-Backbone interact. energy: 3.265 local terms energy: -201.393703 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -31.572 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: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -734.442994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.442994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.442994 (E_RNA) where: Base-Base interactions energy: -409.522 where: short stacking energy: -151.613 Base-Backbone interact. energy: 2.660 local terms energy: -201.581143 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -42.529 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: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -720.135191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.135191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.135191 (E_RNA) where: Base-Base interactions energy: -395.512 where: short stacking energy: -151.192 Base-Backbone interact. energy: 2.642 local terms energy: -201.266051 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -41.349 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: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -721.845172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.845172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.645172 (E_RNA) where: Base-Base interactions energy: -396.444 where: short stacking energy: -151.975 Base-Backbone interact. energy: 2.331 local terms energy: -203.531992 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -715.159303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.159303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.159303 (E_RNA) where: Base-Base interactions energy: -392.198 where: short stacking energy: -155.095 Base-Backbone interact. energy: 2.693 local terms energy: -199.653897 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -41.916 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: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -710.699468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.699468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.699468 (E_RNA) where: Base-Base interactions energy: -386.831 where: short stacking energy: -150.380 Base-Backbone interact. energy: 7.723 local terms energy: -205.590956 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -42.158 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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -749.663146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.663146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.663146 (E_RNA) where: Base-Base interactions energy: -417.550 where: short stacking energy: -156.262 Base-Backbone interact. energy: 2.670 local terms energy: -208.783960 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -31.299 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: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -747.871765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.871765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.871765 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -159.380 Base-Backbone interact. energy: 2.755 local terms energy: -210.445849 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -31.644 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: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -743.176460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.176460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.176460 (E_RNA) where: Base-Base interactions energy: -416.910 where: short stacking energy: -155.669 Base-Backbone interact. energy: 6.848 local terms energy: -207.113836 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -33.703 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: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -728.203932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.203932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.203932 (E_RNA) where: Base-Base interactions energy: -394.839 where: short stacking energy: -152.568 Base-Backbone interact. energy: 1.393 local terms energy: -208.758778 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -31.467 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: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -739.886463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.886463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.886463 (E_RNA) where: Base-Base interactions energy: -414.222 where: short stacking energy: -149.734 Base-Backbone interact. energy: 5.490 local terms energy: -205.153913 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -33.053 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: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -728.526275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.526275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.526275 (E_RNA) where: Base-Base interactions energy: -397.983 where: short stacking energy: -162.316 Base-Backbone interact. energy: 1.247 local terms energy: -205.790452 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -31.845 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: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -725.552771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.552771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.552771 (E_RNA) where: Base-Base interactions energy: -407.083 where: short stacking energy: -153.502 Base-Backbone interact. energy: 9.613 local terms energy: -202.082804 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -31.047 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: 63 Temperature: 1.250000 Total energy: -725.280576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.280576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.080576 (E_RNA) where: Base-Base interactions energy: -398.315 where: short stacking energy: -155.265 Base-Backbone interact. energy: 0.343 local terms energy: -203.108704 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -717.484691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.484691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.484691 (E_RNA) where: Base-Base interactions energy: -390.522 where: short stacking energy: -150.981 Base-Backbone interact. energy: 2.480 local terms energy: -203.443414 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -41.075 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: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -718.122950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.122950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.122950 (E_RNA) where: Base-Base interactions energy: -404.677 where: short stacking energy: -154.613 Base-Backbone interact. energy: 7.440 local terms energy: -194.885668 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -41.774 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: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -756.130094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.130094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.130094 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -157.208 Base-Backbone interact. energy: 2.839 local terms energy: -205.778609 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -30.066 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: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -740.731388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.731388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.731388 (E_RNA) where: Base-Base interactions energy: -406.320 where: short stacking energy: -159.905 Base-Backbone interact. energy: 2.481 local terms energy: -210.892671 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -46.304 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: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -754.070949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.070949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.070949 (E_RNA) where: Base-Base interactions energy: -423.753 where: short stacking energy: -157.535 Base-Backbone interact. energy: 7.616 local terms energy: -211.933946 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -31.684 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: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -738.050381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.050381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.050381 (E_RNA) where: Base-Base interactions energy: -411.577 where: short stacking energy: -160.419 Base-Backbone interact. energy: 4.006 local terms energy: -204.478985 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -30.634 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: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -734.138836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.138836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.138836 (E_RNA) where: Base-Base interactions energy: -407.697 where: short stacking energy: -165.338 Base-Backbone interact. energy: 3.212 local terms energy: -203.653852 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -41.753 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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -729.048982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.048982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.048982 (E_RNA) where: Base-Base interactions energy: -405.390 where: short stacking energy: -152.032 Base-Backbone interact. energy: 1.792 local terms energy: -199.450910 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -39.551 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: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -731.405673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.405673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.405673 (E_RNA) where: Base-Base interactions energy: -406.736 where: short stacking energy: -158.153 Base-Backbone interact. energy: 2.452 local terms energy: -201.121807 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -32.217 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: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -730.239299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.239299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.239299 (E_RNA) where: Base-Base interactions energy: -410.334 where: short stacking energy: -155.715 Base-Backbone interact. energy: 7.739 local terms energy: -201.644456 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -30.335 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: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -732.870452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.870452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.870452 (E_RNA) where: Base-Base interactions energy: -414.451 where: short stacking energy: -152.093 Base-Backbone interact. energy: 7.546 local terms energy: -199.965476 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -724.438320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.438320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.438320 (E_RNA) where: Base-Base interactions energy: -396.084 where: short stacking energy: -152.402 Base-Backbone interact. energy: 2.490 local terms energy: -204.844221 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -42.686 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -751.549749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.549749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.549749 (E_RNA) where: Base-Base interactions energy: -419.702 where: short stacking energy: -157.255 Base-Backbone interact. energy: 1.891 local terms energy: -207.738880 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -32.617 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: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -745.488237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.488237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.488237 (E_RNA) where: Base-Base interactions energy: -414.190 where: short stacking energy: -161.509 Base-Backbone interact. energy: 1.970 local terms energy: -207.267815 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -32.804 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: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -742.328427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.328427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.328427 (E_RNA) where: Base-Base interactions energy: -407.276 where: short stacking energy: -159.454 Base-Backbone interact. energy: 3.427 local terms energy: -212.479243 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -44.306 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: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -741.062553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.062553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.062553 (E_RNA) where: Base-Base interactions energy: -413.978 where: short stacking energy: -162.227 Base-Backbone interact. energy: 2.242 local terms energy: -203.326265 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -46.692 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: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -736.932633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.932633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.932633 (E_RNA) where: Base-Base interactions energy: -403.175 where: short stacking energy: -156.253 Base-Backbone interact. energy: 2.544 local terms energy: -210.301616 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -32.167 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: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -729.126053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.126053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.126053 (E_RNA) where: Base-Base interactions energy: -406.428 where: short stacking energy: -154.995 Base-Backbone interact. energy: 7.893 local terms energy: -204.591033 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -31.569 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: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -727.380357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.380357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.380357 (E_RNA) where: Base-Base interactions energy: -399.642 where: short stacking energy: -155.865 Base-Backbone interact. energy: 1.375 local terms energy: -203.113366 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -41.976 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: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -729.776548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.776548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.776548 (E_RNA) where: Base-Base interactions energy: -400.432 where: short stacking energy: -150.127 Base-Backbone interact. energy: 2.032 local terms energy: -205.376660 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -41.243 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: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -725.010296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.010296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.010296 (E_RNA) where: Base-Base interactions energy: -402.088 where: short stacking energy: -154.506 Base-Backbone interact. energy: 4.115 local terms energy: -201.037329 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -30.580 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: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -714.400277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.400277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.400277 (E_RNA) where: Base-Base interactions energy: -390.059 where: short stacking energy: -145.998 Base-Backbone interact. energy: 1.908 local terms energy: -200.249208 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -44.821 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: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -752.773217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.773217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.773217 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -158.689 Base-Backbone interact. energy: 1.685 local terms energy: -204.445414 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -30.227 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: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -748.244786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.244786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.244786 (E_RNA) where: Base-Base interactions energy: -410.288 where: short stacking energy: -160.732 Base-Backbone interact. energy: 1.463 local terms energy: -213.420243 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -45.429 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: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -735.046222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.046222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.046222 (E_RNA) where: Base-Base interactions energy: -407.420 where: short stacking energy: -145.389 Base-Backbone interact. energy: 4.772 local terms energy: -206.398339 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -33.602 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: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -742.870439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.870439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.870439 (E_RNA) where: Base-Base interactions energy: -409.598 where: short stacking energy: -159.857 Base-Backbone interact. energy: 3.031 local terms energy: -210.302546 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -33.141 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: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -730.054802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.054802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.054802 (E_RNA) where: Base-Base interactions energy: -403.929 where: short stacking energy: -152.205 Base-Backbone interact. energy: 1.818 local terms energy: -201.943994 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -46.808 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: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -726.023383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.023383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.823383 (E_RNA) where: Base-Base interactions energy: -402.484 where: short stacking energy: -154.546 Base-Backbone interact. energy: 7.769 local terms energy: -207.107653 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -734.706983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.706983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.706983 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -153.467 Base-Backbone interact. energy: 1.779 local terms energy: -203.482328 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -34.481 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: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -733.111390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.111390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.111390 (E_RNA) where: Base-Base interactions energy: -405.390 where: short stacking energy: -154.918 Base-Backbone interact. energy: 2.012 local terms energy: -203.733815 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -46.399 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: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -725.807550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.807550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.807550 (E_RNA) where: Base-Base interactions energy: -402.563 where: short stacking energy: -154.261 Base-Backbone interact. energy: 3.408 local terms energy: -200.651910 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -30.860 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: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -722.996490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.996490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.996490 (E_RNA) where: Base-Base interactions energy: -402.126 where: short stacking energy: -153.249 Base-Backbone interact. energy: 8.133 local terms energy: -203.003732 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -41.107 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: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -755.954409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.954409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.954409 (E_RNA) where: Base-Base interactions energy: -423.467 where: short stacking energy: -158.195 Base-Backbone interact. energy: 3.786 local terms energy: -210.273750 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -44.756 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: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -734.596560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.596560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.596560 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -153.029 Base-Backbone interact. energy: 3.287 local terms energy: -202.139365 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -31.140 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: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -741.353578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.353578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.353578 (E_RNA) where: Base-Base interactions energy: -410.373 where: short stacking energy: -155.520 Base-Backbone interact. energy: 6.212 local terms energy: -211.192447 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -45.702 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: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -725.827391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.827391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.827391 (E_RNA) where: Base-Base interactions energy: -400.002 where: short stacking energy: -158.276 Base-Backbone interact. energy: 6.800 local terms energy: -206.625624 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -41.768 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: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -735.512545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.512545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.512545 (E_RNA) where: Base-Base interactions energy: -408.401 where: short stacking energy: -159.443 Base-Backbone interact. energy: 5.075 local terms energy: -206.186934 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -44.619 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: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -729.202108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.202108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.202108 (E_RNA) where: Base-Base interactions energy: -399.174 where: short stacking energy: -153.319 Base-Backbone interact. energy: 2.101 local terms energy: -206.129394 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -42.154 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: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -720.673839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.673839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.673839 (E_RNA) where: Base-Base interactions energy: -399.649 where: short stacking energy: -156.740 Base-Backbone interact. energy: 7.931 local terms energy: -202.956142 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -34.283 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: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -726.447348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.447348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.447348 (E_RNA) where: Base-Base interactions energy: -397.215 where: short stacking energy: -152.791 Base-Backbone interact. energy: 2.612 local terms energy: -205.844558 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -33.562 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -735.512954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.512954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.512954 (E_RNA) where: Base-Base interactions energy: -401.885 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.244 local terms energy: -207.384082 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -33.445 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: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -723.285294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.285294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.285294 (E_RNA) where: Base-Base interactions energy: -394.027 where: short stacking energy: -152.038 Base-Backbone interact. energy: 5.716 local terms energy: -208.973927 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: -126.000 (S_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: 68 Temperature: 0.900000 Total energy: -753.906961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.906961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.906961 (E_RNA) where: Base-Base interactions energy: -422.791 where: short stacking energy: -158.954 Base-Backbone interact. energy: 2.412 local terms energy: -207.527372 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -43.211 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: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -748.380279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.380279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.380279 (E_RNA) where: Base-Base interactions energy: -420.678 where: short stacking energy: -158.141 Base-Backbone interact. energy: 1.875 local terms energy: -203.576893 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -41.903 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: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -738.287918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.287918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.287918 (E_RNA) where: Base-Base interactions energy: -411.769 where: short stacking energy: -163.946 Base-Backbone interact. energy: 5.802 local terms energy: -206.320938 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -44.988 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: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -728.468663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.468663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.468663 (E_RNA) where: Base-Base interactions energy: -402.929 where: short stacking energy: -160.903 Base-Backbone interact. energy: 4.875 local terms energy: -204.414362 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -29.388 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -735.207842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.207842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.207842 (E_RNA) where: Base-Base interactions energy: -403.013 where: short stacking energy: -156.991 Base-Backbone interact. energy: 1.949 local terms energy: -208.143569 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -44.733 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: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -734.336120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.336120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.336120 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -153.358 Base-Backbone interact. energy: 2.509 local terms energy: -206.098299 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -43.337 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: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -734.225539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.225539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.225539 (E_RNA) where: Base-Base interactions energy: -404.779 where: short stacking energy: -157.077 Base-Backbone interact. energy: 2.088 local terms energy: -205.534064 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -34.727 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: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -731.066563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.066563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.066563 (E_RNA) where: Base-Base interactions energy: -408.415 where: short stacking energy: -156.057 Base-Backbone interact. energy: 7.826 local terms energy: -204.478164 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -29.770 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: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -715.649451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.649451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.649451 (E_RNA) where: Base-Base interactions energy: -394.110 where: short stacking energy: -148.490 Base-Backbone interact. energy: 3.674 local terms energy: -199.213422 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -38.638 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: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -717.188585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.188585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.188585 (E_RNA) where: Base-Base interactions energy: -394.831 where: short stacking energy: -149.781 Base-Backbone interact. energy: 2.960 local terms energy: -199.317622 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -32.896 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: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -750.751251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.751251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.751251 (E_RNA) where: Base-Base interactions energy: -420.505 where: short stacking energy: -159.498 Base-Backbone interact. energy: 2.180 local terms energy: -206.426153 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -43.225 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: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -752.190744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.190744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.190744 (E_RNA) where: Base-Base interactions energy: -422.349 where: short stacking energy: -159.395 Base-Backbone interact. energy: 2.009 local terms energy: -205.851272 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -30.482 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: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -736.681033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.681033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.481033 (E_RNA) where: Base-Base interactions energy: -410.522 where: short stacking energy: -158.547 Base-Backbone interact. energy: 5.164 local terms energy: -207.122557 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -740.961761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.961761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.961761 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -160.499 Base-Backbone interact. energy: 3.171 local terms energy: -207.069007 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -45.097 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: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -736.246781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.246781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.046781 (E_RNA) where: Base-Base interactions energy: -416.937 where: short stacking energy: -154.272 Base-Backbone interact. energy: 8.216 local terms energy: -203.326233 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -725.330296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.330296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.330296 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -151.505 Base-Backbone interact. energy: 1.926 local terms energy: -207.103097 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -44.304 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: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -726.045949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.045949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.045949 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -152.994 Base-Backbone interact. energy: 3.081 local terms energy: -208.808050 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -45.456 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: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -726.872806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.872806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.872806 (E_RNA) where: Base-Base interactions energy: -395.282 where: short stacking energy: -154.467 Base-Backbone interact. energy: 1.410 local terms energy: -207.000524 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -34.139 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: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -734.898800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.898800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.898800 (E_RNA) where: Base-Base interactions energy: -403.256 where: short stacking energy: -157.083 Base-Backbone interact. energy: 2.144 local terms energy: -207.787006 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -45.405 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: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -719.055639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.055639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.055639 (E_RNA) where: Base-Base interactions energy: -395.791 where: short stacking energy: -148.085 Base-Backbone interact. energy: 4.447 local terms energy: -201.711630 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -33.173 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: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -750.605520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.605520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.605520 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -162.821 Base-Backbone interact. energy: 1.874 local terms energy: -210.370247 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -34.277 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: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -750.409120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.409120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.409120 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -155.455 Base-Backbone interact. energy: 2.798 local terms energy: -207.433489 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -42.439 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: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -738.663796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.663796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.663796 (E_RNA) where: Base-Base interactions energy: -413.263 where: short stacking energy: -152.434 Base-Backbone interact. energy: 2.722 local terms energy: -202.122746 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -32.496 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: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -740.040566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.040566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.040566 (E_RNA) where: Base-Base interactions energy: -415.624 where: short stacking energy: -155.118 Base-Backbone interact. energy: 7.977 local terms energy: -206.393510 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -29.111 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: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -729.350611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.350611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.350611 (E_RNA) where: Base-Base interactions energy: -403.279 where: short stacking energy: -149.891 Base-Backbone interact. energy: 1.569 local terms energy: -201.640227 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -41.393 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: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -729.884829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.884829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.684829 (E_RNA) where: Base-Base interactions energy: -410.395 where: short stacking energy: -159.168 Base-Backbone interact. energy: 3.477 local terms energy: -198.766705 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -729.828493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.828493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.828493 (E_RNA) where: Base-Base interactions energy: -401.699 where: short stacking energy: -158.321 Base-Backbone interact. energy: 2.174 local terms energy: -204.303606 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -43.362 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: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -722.238390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.238390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.238390 (E_RNA) where: Base-Base interactions energy: -396.582 where: short stacking energy: -155.286 Base-Backbone interact. energy: 2.622 local terms energy: -202.278940 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -32.997 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: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -732.186317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.186317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.186317 (E_RNA) where: Base-Base interactions energy: -409.950 where: short stacking energy: -150.611 Base-Backbone interact. energy: 2.112 local terms energy: -198.348792 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -40.394 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: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -728.250971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.250971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.250971 (E_RNA) where: Base-Base interactions energy: -402.956 where: short stacking energy: -155.806 Base-Backbone interact. energy: 2.407 local terms energy: -201.701093 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -752.413085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.413085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.413085 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -162.988 Base-Backbone interact. energy: 2.111 local terms energy: -211.112227 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -46.859 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: 71 Temperature: 0.950000 Total energy: -738.979831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.979831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.979831 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -164.616 Base-Backbone interact. energy: 1.048 local terms energy: -199.824661 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -28.658 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: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -751.706269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.706269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.706269 (E_RNA) where: Base-Base interactions energy: -420.373 where: short stacking energy: -158.290 Base-Backbone interact. energy: 1.803 local terms energy: -207.136224 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -34.064 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: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -734.586442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.586442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.586442 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -153.572 Base-Backbone interact. energy: 2.239 local terms energy: -200.828325 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -33.094 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: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -740.796444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.796444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.796444 (E_RNA) where: Base-Base interactions energy: -409.639 where: short stacking energy: -157.150 Base-Backbone interact. energy: 2.064 local terms energy: -207.221422 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -29.149 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: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -727.450336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.450336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.450336 (E_RNA) where: Base-Base interactions energy: -399.989 where: short stacking energy: -159.557 Base-Backbone interact. energy: 1.957 local terms energy: -203.418933 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -43.255 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: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -735.802374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.802374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.802374 (E_RNA) where: Base-Base interactions energy: -400.787 where: short stacking energy: -154.772 Base-Backbone interact. energy: 1.802 local terms energy: -210.817500 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -45.159 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: 71 Temperature: 1.250000 Total energy: -726.891248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.891248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.891248 (E_RNA) where: Base-Base interactions energy: -393.187 where: short stacking energy: -151.099 Base-Backbone interact. energy: 2.028 local terms energy: -209.732082 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -43.177 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: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -719.781168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.781168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.781168 (E_RNA) where: Base-Base interactions energy: -394.482 where: short stacking energy: -153.201 Base-Backbone interact. energy: 2.896 local terms energy: -202.195084 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -31.157 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: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -721.117460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.117460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.917460 (E_RNA) where: Base-Base interactions energy: -405.505 where: short stacking energy: -148.948 Base-Backbone interact. energy: 6.941 local terms energy: -198.353353 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -746.656800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.656800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.656800 (E_RNA) where: Base-Base interactions energy: -414.550 where: short stacking energy: -153.852 Base-Backbone interact. energy: 1.974 local terms energy: -208.081049 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -43.633 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: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -751.408466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.408466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.408466 (E_RNA) where: Base-Base interactions energy: -415.846 where: short stacking energy: -159.520 Base-Backbone interact. energy: 2.830 local terms energy: -212.392781 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -35.864 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: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -752.656997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.656997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.656997 (E_RNA) where: Base-Base interactions energy: -420.873 where: short stacking energy: -158.775 Base-Backbone interact. energy: 1.901 local terms energy: -207.685163 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -40.867 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: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -734.549200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.549200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.549200 (E_RNA) where: Base-Base interactions energy: -403.575 where: short stacking energy: -159.337 Base-Backbone interact. energy: 2.064 local terms energy: -207.037666 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -33.168 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: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -741.565387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.565387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.565387 (E_RNA) where: Base-Base interactions energy: -414.994 where: short stacking energy: -164.462 Base-Backbone interact. energy: 1.342 local terms energy: -201.913782 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -45.961 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: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -728.544957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.544957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.344957 (E_RNA) where: Base-Base interactions energy: -398.829 where: short stacking energy: -154.857 Base-Backbone interact. energy: 3.716 local terms energy: -209.231586 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -727.471029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.471029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.471029 (E_RNA) where: Base-Base interactions energy: -401.814 where: short stacking energy: -155.908 Base-Backbone interact. energy: 2.272 local terms energy: -201.928339 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -39.618 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: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -728.647867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.647867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.647867 (E_RNA) where: Base-Base interactions energy: -402.451 where: short stacking energy: -153.494 Base-Backbone interact. energy: 2.412 local terms energy: -202.608386 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -30.079 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: 72 Temperature: 1.300000 Total energy: -724.723930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.723930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.723930 (E_RNA) where: Base-Base interactions energy: -399.267 where: short stacking energy: -156.978 Base-Backbone interact. energy: 1.960 local terms energy: -201.416944 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -34.240 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -715.735460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.735460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.735460 (E_RNA) where: Base-Base interactions energy: -389.997 where: short stacking energy: -152.856 Base-Backbone interact. energy: 4.714 local terms energy: -204.452434 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -30.969 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: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -746.346567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.346567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.346567 (E_RNA) where: Base-Base interactions energy: -418.297 where: short stacking energy: -163.558 Base-Backbone interact. energy: 2.100 local terms energy: -204.148937 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -31.903 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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -741.569529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.569529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.569529 (E_RNA) where: Base-Base interactions energy: -412.265 where: short stacking energy: -151.533 Base-Backbone interact. energy: 3.115 local terms energy: -206.419241 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -44.535 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: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -747.500575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.500575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.500575 (E_RNA) where: Base-Base interactions energy: -420.201 where: short stacking energy: -158.279 Base-Backbone interact. energy: 3.205 local terms energy: -204.504326 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -29.746 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: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -729.576051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.576051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.576051 (E_RNA) where: Base-Base interactions energy: -398.513 where: short stacking energy: -154.595 Base-Backbone interact. energy: 2.332 local terms energy: -207.394809 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -43.249 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: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -727.490609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.490609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.490609 (E_RNA) where: Base-Base interactions energy: -401.177 where: short stacking energy: -156.175 Base-Backbone interact. energy: 1.808 local terms energy: -202.121490 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -42.236 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: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -722.836419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.836419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.836419 (E_RNA) where: Base-Base interactions energy: -397.369 where: short stacking energy: -160.756 Base-Backbone interact. energy: 1.944 local terms energy: -201.411393 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -43.424 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: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -734.920071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.920071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.920071 (E_RNA) where: Base-Base interactions energy: -420.141 where: short stacking energy: -158.774 Base-Backbone interact. energy: 10.822 local terms energy: -199.601151 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -41.674 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: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -720.482310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.482310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.482310 (E_RNA) where: Base-Base interactions energy: -389.032 where: short stacking energy: -149.596 Base-Backbone interact. energy: 1.393 local terms energy: -206.843400 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -45.092 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: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -716.282028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.282028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282028 (E_RNA) where: Base-Base interactions energy: -396.135 where: short stacking energy: -147.800 Base-Backbone interact. energy: 3.431 local terms energy: -197.577393 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -39.312 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: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -718.762111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.762111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.762111 (E_RNA) where: Base-Base interactions energy: -393.463 where: short stacking energy: -156.181 Base-Backbone interact. energy: 3.826 local terms energy: -203.124614 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -30.761 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: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -750.957201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.957201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.957201 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -156.109 Base-Backbone interact. energy: 3.440 local terms energy: -202.732720 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: -126.000 (S_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: 74 Temperature: 0.950000 Total energy: -740.247195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.247195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.247195 (E_RNA) where: Base-Base interactions energy: -411.738 where: short stacking energy: -153.245 Base-Backbone interact. energy: 1.917 local terms energy: -204.426224 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -41.297 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: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -735.459225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.459225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.459225 (E_RNA) where: Base-Base interactions energy: -411.729 where: short stacking energy: -152.603 Base-Backbone interact. energy: 3.521 local terms energy: -201.250652 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -26.047 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: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -745.568747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.568747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.568747 (E_RNA) where: Base-Base interactions energy: -417.903 where: short stacking energy: -154.159 Base-Backbone interact. energy: 3.229 local terms energy: -204.894086 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -28.819 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: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -724.943993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.943993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.943993 (E_RNA) where: Base-Base interactions energy: -406.049 where: short stacking energy: -156.058 Base-Backbone interact. energy: 1.534 local terms energy: -194.429183 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -40.014 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: 74 Temperature: 1.150000 Total energy: -726.669765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.669765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.669765 (E_RNA) where: Base-Base interactions energy: -398.757 where: short stacking energy: -156.230 Base-Backbone interact. energy: 1.820 local terms energy: -203.732482 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -44.549 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: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -721.083601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.083601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083601 (E_RNA) where: Base-Base interactions energy: -390.861 where: short stacking energy: -147.616 Base-Backbone interact. energy: 1.773 local terms energy: -205.995837 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -41.186 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: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -723.167346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.167346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.167346 (E_RNA) where: Base-Base interactions energy: -402.642 where: short stacking energy: -158.211 Base-Backbone interact. energy: 8.103 local terms energy: -202.628007 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -45.837 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: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -717.527600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.527600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.527600 (E_RNA) where: Base-Base interactions energy: -390.485 where: short stacking energy: -151.027 Base-Backbone interact. energy: 2.134 local terms energy: -203.176169 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -30.891 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: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -710.018587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.018587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.018587 (E_RNA) where: Base-Base interactions energy: -388.720 where: short stacking energy: -151.628 Base-Backbone interact. energy: 1.560 local terms energy: -196.858331 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -31.356 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: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -744.749242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.749242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.749242 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -155.944 Base-Backbone interact. energy: 2.449 local terms energy: -204.468976 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -32.743 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: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -748.970224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.970224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.970224 (E_RNA) where: Base-Base interactions energy: -417.291 where: short stacking energy: -157.046 Base-Backbone interact. energy: 2.323 local terms energy: -208.001995 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -44.615 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: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -747.049687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.049687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.049687 (E_RNA) where: Base-Base interactions energy: -413.427 where: short stacking energy: -154.285 Base-Backbone interact. energy: 5.894 local terms energy: -213.517181 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -45.470 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: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -749.325710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.325710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.325710 (E_RNA) where: Base-Base interactions energy: -420.879 where: short stacking energy: -157.547 Base-Backbone interact. energy: 3.548 local terms energy: -205.994944 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -44.218 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: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -735.424097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.424097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.424097 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -155.667 Base-Backbone interact. energy: 2.580 local terms energy: -205.789691 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -44.747 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: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -731.871280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.871280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.871280 (E_RNA) where: Base-Base interactions energy: -403.200 where: short stacking energy: -155.092 Base-Backbone interact. energy: 3.416 local terms energy: -206.087669 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -42.244 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: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -730.304670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.304670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.304670 (E_RNA) where: Base-Base interactions energy: -402.124 where: short stacking energy: -151.377 Base-Backbone interact. energy: 1.874 local terms energy: -204.054861 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -30.031 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: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -717.248794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.248794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.248794 (E_RNA) where: Base-Base interactions energy: -393.563 where: short stacking energy: -154.014 Base-Backbone interact. energy: 8.530 local terms energy: -206.215890 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -41.102 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: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -718.565634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.565634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.565634 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -155.765 Base-Backbone interact. energy: 8.616 local terms energy: -200.598117 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -35.027 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: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -711.547109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.547109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.547109 (E_RNA) where: Base-Base interactions energy: -382.442 where: short stacking energy: -145.196 Base-Backbone interact. energy: 2.018 local terms energy: -205.123498 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -39.318 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: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -747.056948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.056948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.056948 (E_RNA) where: Base-Base interactions energy: -413.458 where: short stacking energy: -160.678 Base-Backbone interact. energy: 2.139 local terms energy: -209.738232 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -45.072 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: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -750.852565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.852565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.852565 (E_RNA) where: Base-Base interactions energy: -420.818 where: short stacking energy: -159.805 Base-Backbone interact. energy: 1.821 local terms energy: -205.856152 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -42.688 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: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -747.345798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.345798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.345798 (E_RNA) where: Base-Base interactions energy: -419.281 where: short stacking energy: -157.679 Base-Backbone interact. energy: 3.367 local terms energy: -205.431754 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -32.956 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: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -746.039857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.039857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.039857 (E_RNA) where: Base-Base interactions energy: -418.874 where: short stacking energy: -155.616 Base-Backbone interact. energy: 3.344 local terms energy: -204.510243 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -31.531 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: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -727.796740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.796740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.796740 (E_RNA) where: Base-Base interactions energy: -399.875 where: short stacking energy: -158.431 Base-Backbone interact. energy: 2.677 local terms energy: -204.598779 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -33.961 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: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -726.868347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.868347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.868347 (E_RNA) where: Base-Base interactions energy: -399.335 where: short stacking energy: -148.214 Base-Backbone interact. energy: 2.276 local terms energy: -203.809947 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -41.435 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: 76 Temperature: 1.200000 Total energy: -723.912096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.912096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.912096 (E_RNA) where: Base-Base interactions energy: -397.578 where: short stacking energy: -159.729 Base-Backbone interact. energy: 7.913 local terms energy: -208.247634 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -42.041 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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -723.305985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.305985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.305985 (E_RNA) where: Base-Base interactions energy: -395.635 where: short stacking energy: -155.262 Base-Backbone interact. energy: 2.513 local terms energy: -204.183944 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -31.174 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: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -717.194937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.194937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.194937 (E_RNA) where: Base-Base interactions energy: -389.236 where: short stacking energy: -145.534 Base-Backbone interact. energy: 2.495 local terms energy: -204.454015 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -32.661 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: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -723.449246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.449246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.449246 (E_RNA) where: Base-Base interactions energy: -403.530 where: short stacking energy: -161.192 Base-Backbone interact. energy: 4.336 local terms energy: -198.255888 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -29.598 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: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -749.284901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.284901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.284901 (E_RNA) where: Base-Base interactions energy: -414.380 where: short stacking energy: -157.001 Base-Backbone interact. energy: 1.493 local terms energy: -210.398091 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -45.946 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: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -752.708783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.708783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.708783 (E_RNA) where: Base-Base interactions energy: -418.673 where: short stacking energy: -157.431 Base-Backbone interact. energy: 1.607 local terms energy: -209.643497 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -44.449 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: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -740.674921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.674921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.674921 (E_RNA) where: Base-Base interactions energy: -411.209 where: short stacking energy: -153.600 Base-Backbone interact. energy: 1.888 local terms energy: -205.353807 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -32.979 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: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -741.638111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.638111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.638111 (E_RNA) where: Base-Base interactions energy: -416.375 where: short stacking energy: -154.279 Base-Backbone interact. energy: 1.745 local terms energy: -201.008151 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -33.720 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: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -729.574205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.574205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.574205 (E_RNA) where: Base-Base interactions energy: -400.228 where: short stacking energy: -157.239 Base-Backbone interact. energy: 1.960 local terms energy: -205.306222 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -30.586 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: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -724.017142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.017142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.017142 (E_RNA) where: Base-Base interactions energy: -399.297 where: short stacking energy: -154.203 Base-Backbone interact. energy: 5.825 local terms energy: -204.545368 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -32.466 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: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -728.522864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.522864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.522864 (E_RNA) where: Base-Base interactions energy: -401.943 where: short stacking energy: -158.311 Base-Backbone interact. energy: 3.675 local terms energy: -204.254017 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -44.025 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: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -731.408225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.408225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.408225 (E_RNA) where: Base-Base interactions energy: -406.227 where: short stacking energy: -156.758 Base-Backbone interact. energy: 6.227 local terms energy: -205.408856 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -45.238 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: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -720.467558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.467558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.267558 (E_RNA) where: Base-Base interactions energy: -398.334 where: short stacking energy: -151.183 Base-Backbone interact. energy: 2.235 local terms energy: -200.168336 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -715.149231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.149231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.149231 (E_RNA) where: Base-Base interactions energy: -399.315 where: short stacking energy: -152.025 Base-Backbone interact. energy: 7.921 local terms energy: -197.755094 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -30.976 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: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -757.352158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.352158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.352158 (E_RNA) where: Base-Base interactions energy: -431.030 where: short stacking energy: -155.338 Base-Backbone interact. energy: 2.771 local terms energy: -203.093554 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -33.326 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: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -747.978847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.978847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.978847 (E_RNA) where: Base-Base interactions energy: -415.090 where: short stacking energy: -160.890 Base-Backbone interact. energy: 3.863 local terms energy: -210.751458 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -33.286 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: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -740.767701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.767701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.767701 (E_RNA) where: Base-Base interactions energy: -413.331 where: short stacking energy: -158.491 Base-Backbone interact. energy: 2.443 local terms energy: -203.879604 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -42.783 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -746.652377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.652377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.652377 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -157.893 Base-Backbone interact. energy: -1.043 local terms energy: -209.692875 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -33.033 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -736.162490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.162490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.162490 (E_RNA) where: Base-Base interactions energy: -408.853 where: short stacking energy: -156.616 Base-Backbone interact. energy: 1.968 local terms energy: -203.277276 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -42.717 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: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -717.622891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.622891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.622891 (E_RNA) where: Base-Base interactions energy: -396.406 where: short stacking energy: -151.818 Base-Backbone interact. energy: 4.772 local terms energy: -199.988863 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -38.918 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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -727.379925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.379925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.379925 (E_RNA) where: Base-Base interactions energy: -405.232 where: short stacking energy: -154.453 Base-Backbone interact. energy: 7.367 local terms energy: -203.514957 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -43.019 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: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -723.144166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.144166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.144166 (E_RNA) where: Base-Base interactions energy: -404.718 where: short stacking energy: -159.417 Base-Backbone interact. energy: 6.731 local terms energy: -199.157097 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -43.369 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: 78 Temperature: 1.300000 Total energy: -720.636383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.636383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.436383 (E_RNA) where: Base-Base interactions energy: -403.290 where: short stacking energy: -152.370 Base-Backbone interact. energy: 7.143 local terms energy: -200.288477 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -39.606 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -720.593278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.593278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.593278 (E_RNA) where: Base-Base interactions energy: -397.997 where: short stacking energy: -157.411 Base-Backbone interact. energy: 3.324 local terms energy: -199.920457 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -42.626 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: 79 Temperature: 0.900000 Total energy: -757.079488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.079488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.079488 (E_RNA) where: Base-Base interactions energy: -423.386 where: short stacking energy: -158.710 Base-Backbone interact. energy: 1.700 local terms energy: -209.393418 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -35.450 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: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -745.197277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.197277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.197277 (E_RNA) where: Base-Base interactions energy: -415.520 where: short stacking energy: -161.152 Base-Backbone interact. energy: 5.933 local terms energy: -209.610069 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -45.716 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: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -740.000886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.000886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.000886 (E_RNA) where: Base-Base interactions energy: -409.212 where: short stacking energy: -155.479 Base-Backbone interact. energy: 3.854 local terms energy: -208.642999 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -45.328 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -732.251904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.251904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.251904 (E_RNA) where: Base-Base interactions energy: -403.076 where: short stacking energy: -158.458 Base-Backbone interact. energy: 4.313 local terms energy: -207.488830 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -44.802 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: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -744.189641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.189641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.189641 (E_RNA) where: Base-Base interactions energy: -414.446 where: short stacking energy: -160.295 Base-Backbone interact. energy: 3.080 local terms energy: -206.824471 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -45.406 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: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -731.894096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.894096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.894096 (E_RNA) where: Base-Base interactions energy: -411.492 where: short stacking energy: -162.032 Base-Backbone interact. energy: 5.243 local terms energy: -199.645592 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -43.985 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: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -729.033488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.033488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.033488 (E_RNA) where: Base-Base interactions energy: -409.211 where: short stacking energy: -156.635 Base-Backbone interact. energy: 2.382 local terms energy: -196.203788 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -25.921 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: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -718.742600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.742600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.742600 (E_RNA) where: Base-Base interactions energy: -400.813 where: short stacking energy: -145.909 Base-Backbone interact. energy: 2.709 local terms energy: -194.638444 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -31.075 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: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -721.631569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.631569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.631569 (E_RNA) where: Base-Base interactions energy: -395.415 where: short stacking energy: -149.720 Base-Backbone interact. energy: 5.027 local terms energy: -205.243224 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -43.255 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: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -729.509451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.509451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.509451 (E_RNA) where: Base-Base interactions energy: -402.301 where: short stacking energy: -156.927 Base-Backbone interact. energy: 3.123 local terms energy: -204.331540 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -45.799 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: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -744.134645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.134645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.134645 (E_RNA) where: Base-Base interactions energy: -411.698 where: short stacking energy: -162.142 Base-Backbone interact. energy: 3.230 local terms energy: -209.666731 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -33.830 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: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -747.900588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.900588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.900588 (E_RNA) where: Base-Base interactions energy: -424.998 where: short stacking energy: -154.263 Base-Backbone interact. energy: 3.278 local terms energy: -200.180414 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -29.907 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: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -743.707836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.707836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.707836 (E_RNA) where: Base-Base interactions energy: -413.864 where: short stacking energy: -157.887 Base-Backbone interact. energy: 2.904 local terms energy: -206.747492 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -33.295 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: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -738.784631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.784631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.784631 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -159.591 Base-Backbone interact. energy: 0.704 local terms energy: -208.628890 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -33.549 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: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -730.904670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.904670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.904670 (E_RNA) where: Base-Base interactions energy: -407.738 where: short stacking energy: -154.239 Base-Backbone interact. energy: 9.244 local terms energy: -206.409803 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -32.912 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: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -740.483471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.483471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.483471 (E_RNA) where: Base-Base interactions energy: -405.964 where: short stacking energy: -157.328 Base-Backbone interact. energy: 1.977 local terms energy: -210.496429 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -45.459 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: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -729.891325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.891325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.891325 (E_RNA) where: Base-Base interactions energy: -408.956 where: short stacking energy: -160.736 Base-Backbone interact. energy: 0.884 local terms energy: -195.819114 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -30.524 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: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -721.975196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.975196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.975196 (E_RNA) where: Base-Base interactions energy: -397.802 where: short stacking energy: -158.030 Base-Backbone interact. energy: 6.552 local terms energy: -204.724531 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -40.077 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: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -723.593609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.593609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.393609 (E_RNA) where: Base-Base interactions energy: -401.037 where: short stacking energy: -157.379 Base-Backbone interact. energy: 2.604 local terms energy: -200.960560 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -720.976989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.976989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.776989 (E_RNA) where: Base-Base interactions energy: -399.065 where: short stacking energy: -154.356 Base-Backbone interact. energy: 2.281 local terms energy: -199.993573 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -743.158501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.158501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.958501 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -162.676 Base-Backbone interact. energy: 3.746 local terms energy: -210.380790 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -748.173337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.173337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.173337 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -153.885 Base-Backbone interact. energy: 3.323 local terms energy: -209.590719 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -42.494 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: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -739.250062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.250062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.250062 (E_RNA) where: Base-Base interactions energy: -414.253 where: short stacking energy: -151.806 Base-Backbone interact. energy: 3.580 local terms energy: -202.576479 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -30.430 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: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -736.050840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.050840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.050840 (E_RNA) where: Base-Base interactions energy: -418.242 where: short stacking energy: -154.703 Base-Backbone interact. energy: 10.976 local terms energy: -202.784704 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -39.548 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: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -737.537081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.537081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.537081 (E_RNA) where: Base-Base interactions energy: -406.114 where: short stacking energy: -157.210 Base-Backbone interact. energy: 1.954 local terms energy: -207.377311 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -44.458 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: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -731.900822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.900822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.900822 (E_RNA) where: Base-Base interactions energy: -405.298 where: short stacking energy: -157.793 Base-Backbone interact. energy: 6.045 local terms energy: -206.647180 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -43.962 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: 81 Temperature: 1.200000 Total energy: -721.427123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.427123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.427123 (E_RNA) where: Base-Base interactions energy: -394.173 where: short stacking energy: -142.621 Base-Backbone interact. energy: 3.831 local terms energy: -205.084980 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -32.116 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: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -727.881964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.881964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.881964 (E_RNA) where: Base-Base interactions energy: -405.788 where: short stacking energy: -153.229 Base-Backbone interact. energy: 7.918 local terms energy: -204.012394 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -45.074 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: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -733.010293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.010293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.010293 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -153.078 Base-Backbone interact. energy: 7.787 local terms energy: -203.430184 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -26.560 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: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -714.772629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.772629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.772629 (E_RNA) where: Base-Base interactions energy: -396.095 where: short stacking energy: -155.287 Base-Backbone interact. energy: 7.677 local terms energy: -200.354780 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -42.244 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: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -749.880054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.880054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.880054 (E_RNA) where: Base-Base interactions energy: -422.523 where: short stacking energy: -154.216 Base-Backbone interact. energy: 1.921 local terms energy: -203.277595 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -27.712 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: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -739.147385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.147385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.147385 (E_RNA) where: Base-Base interactions energy: -410.668 where: short stacking energy: -150.950 Base-Backbone interact. energy: 1.753 local terms energy: -204.232553 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -42.528 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: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -743.366277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.366277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.166277 (E_RNA) where: Base-Base interactions energy: -414.315 where: short stacking energy: -156.200 Base-Backbone interact. energy: 3.685 local terms energy: -208.537095 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -737.656048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.656048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.656048 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -155.982 Base-Backbone interact. energy: 8.522 local terms energy: -208.913947 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -44.077 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: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -737.577066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.577066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.577066 (E_RNA) where: Base-Base interactions energy: -408.137 where: short stacking energy: -156.231 Base-Backbone interact. energy: 1.942 local terms energy: -205.382498 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -31.880 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: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -725.401213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.401213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.401213 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -157.406 Base-Backbone interact. energy: 8.021 local terms energy: -205.473721 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -43.364 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: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -731.956680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.956680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.756680 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -157.004 Base-Backbone interact. energy: 1.723 local terms energy: -205.859176 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -724.997887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.997887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.997887 (E_RNA) where: Base-Base interactions energy: -405.066 where: short stacking energy: -155.584 Base-Backbone interact. energy: 7.858 local terms energy: -201.790292 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -42.479 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: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -714.500645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.500645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.500645 (E_RNA) where: Base-Base interactions energy: -390.925 where: short stacking energy: -150.331 Base-Backbone interact. energy: 7.166 local terms energy: -204.741082 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -32.968 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: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -716.214190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.214190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.214190 (E_RNA) where: Base-Base interactions energy: -391.683 where: short stacking energy: -151.307 Base-Backbone interact. energy: 1.959 local terms energy: -200.490569 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -44.228 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: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -751.513791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.513791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.513791 (E_RNA) where: Base-Base interactions energy: -413.952 where: short stacking energy: -161.072 Base-Backbone interact. energy: 2.379 local terms energy: -213.941423 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -34.712 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: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -748.725432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.725432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.725432 (E_RNA) where: Base-Base interactions energy: -418.112 where: short stacking energy: -154.610 Base-Backbone interact. energy: 1.547 local terms energy: -206.159703 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -42.279 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -735.412996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.412996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.412996 (E_RNA) where: Base-Base interactions energy: -411.666 where: short stacking energy: -156.098 Base-Backbone interact. energy: 5.745 local terms energy: -203.492211 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -31.784 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: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -737.058043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.058043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.058043 (E_RNA) where: Base-Base interactions energy: -408.763 where: short stacking energy: -161.056 Base-Backbone interact. energy: 3.789 local terms energy: -206.083941 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -34.464 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: 83 Temperature: 1.100000 Total energy: -736.621471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.621471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.621471 (E_RNA) where: Base-Base interactions energy: -411.742 where: short stacking energy: -154.219 Base-Backbone interact. energy: 7.687 local terms energy: -206.566615 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -31.299 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: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -729.448822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.448822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.448822 (E_RNA) where: Base-Base interactions energy: -403.801 where: short stacking energy: -155.608 Base-Backbone interact. energy: 1.087 local terms energy: -200.733990 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -44.396 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: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -726.643922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.643922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.643922 (E_RNA) where: Base-Base interactions energy: -400.982 where: short stacking energy: -161.508 Base-Backbone interact. energy: 4.928 local terms energy: -204.589919 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -31.271 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: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -735.682895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.682895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.682895 (E_RNA) where: Base-Base interactions energy: -409.361 where: short stacking energy: -153.171 Base-Backbone interact. energy: 4.371 local terms energy: -204.692866 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -33.058 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: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -719.898296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.898296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.898296 (E_RNA) where: Base-Base interactions energy: -401.911 where: short stacking energy: -151.834 Base-Backbone interact. energy: 7.752 local terms energy: -199.739922 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -43.003 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: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -713.252945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.252945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.252945 (E_RNA) where: Base-Base interactions energy: -387.224 where: short stacking energy: -144.112 Base-Backbone interact. energy: 1.574 local terms energy: -201.602927 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -40.541 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: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -749.052249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.052249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.052249 (E_RNA) where: Base-Base interactions energy: -418.649 where: short stacking energy: -164.749 Base-Backbone interact. energy: 0.566 local terms energy: -204.969388 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -45.187 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: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -743.924866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.924866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.924866 (E_RNA) where: Base-Base interactions energy: -412.031 where: short stacking energy: -159.401 Base-Backbone interact. energy: 1.645 local terms energy: -207.539461 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -46.007 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: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -740.120828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.120828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.120828 (E_RNA) where: Base-Base interactions energy: -410.553 where: short stacking energy: -159.064 Base-Backbone interact. energy: 7.339 local terms energy: -210.907049 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -32.641 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: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -730.447191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.447191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.447191 (E_RNA) where: Base-Base interactions energy: -405.515 where: short stacking energy: -162.067 Base-Backbone interact. energy: 6.706 local terms energy: -205.638809 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -33.186 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: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -729.157424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.157424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.157424 (E_RNA) where: Base-Base interactions energy: -403.224 where: short stacking energy: -153.693 Base-Backbone interact. energy: 1.912 local terms energy: -201.844995 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -43.392 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: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -740.697386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.697386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.697386 (E_RNA) where: Base-Base interactions energy: -412.860 where: short stacking energy: -153.584 Base-Backbone interact. energy: 3.765 local terms energy: -205.602547 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -45.173 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: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -723.170277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.170277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.170277 (E_RNA) where: Base-Base interactions energy: -393.590 where: short stacking energy: -154.485 Base-Backbone interact. energy: 2.349 local terms energy: -205.929228 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -32.610 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: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -729.663114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.663114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.663114 (E_RNA) where: Base-Base interactions energy: -396.031 where: short stacking energy: -156.103 Base-Backbone interact. energy: 1.431 local terms energy: -209.063409 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -45.804 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: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -729.101995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.101995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.101995 (E_RNA) where: Base-Base interactions energy: -408.057 where: short stacking energy: -151.537 Base-Backbone interact. energy: 2.938 local terms energy: -197.982890 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -39.736 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: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -730.194480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.194480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.194480 (E_RNA) where: Base-Base interactions energy: -400.210 where: short stacking energy: -156.891 Base-Backbone interact. energy: 1.840 local terms energy: -205.825235 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -45.523 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: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -751.029759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.029759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.029759 (E_RNA) where: Base-Base interactions energy: -421.058 where: short stacking energy: -157.403 Base-Backbone interact. energy: 4.353 local terms energy: -208.324808 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -43.212 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: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -744.164317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.164317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.164317 (E_RNA) where: Base-Base interactions energy: -411.876 where: short stacking energy: -158.614 Base-Backbone interact. energy: 0.104 local terms energy: -206.392236 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -31.649 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: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -744.381606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.381606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.381606 (E_RNA) where: Base-Base interactions energy: -410.540 where: short stacking energy: -155.262 Base-Backbone interact. energy: 2.181 local terms energy: -210.022715 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -34.906 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: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -733.711576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.711576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.711576 (E_RNA) where: Base-Base interactions energy: -410.672 where: short stacking energy: -156.115 Base-Backbone interact. energy: 1.994 local terms energy: -199.032956 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -32.864 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: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -727.901221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.901221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.701221 (E_RNA) where: Base-Base interactions energy: -403.313 where: short stacking energy: -155.592 Base-Backbone interact. energy: 1.637 local terms energy: -202.024531 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -43.767 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: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -736.641858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.641858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.641858 (E_RNA) where: Base-Base interactions energy: -410.755 where: short stacking energy: -157.134 Base-Backbone interact. energy: 3.343 local terms energy: -203.229804 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -44.231 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: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -719.527643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.527643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.527643 (E_RNA) where: Base-Base interactions energy: -391.420 where: short stacking energy: -152.712 Base-Backbone interact. energy: 2.580 local terms energy: -204.687690 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -31.154 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: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -726.517534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.517534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.517534 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -150.925 Base-Backbone interact. energy: 2.931 local terms energy: -201.500111 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -30.795 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: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -730.105256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.105256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.905256 (E_RNA) where: Base-Base interactions energy: -406.979 where: short stacking energy: -154.300 Base-Backbone interact. energy: 7.267 local terms energy: -206.193231 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -46.417 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: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -711.692648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.692648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.692648 (E_RNA) where: Base-Base interactions energy: -385.418 where: short stacking energy: -146.040 Base-Backbone interact. energy: 8.174 local terms energy: -208.448351 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -45.242 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: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -745.240213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.240213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.240213 (E_RNA) where: Base-Base interactions energy: -410.631 where: short stacking energy: -155.077 Base-Backbone interact. energy: 1.138 local terms energy: -209.747287 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -42.445 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: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -750.793384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.793384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.793384 (E_RNA) where: Base-Base interactions energy: -423.330 where: short stacking energy: -158.008 Base-Backbone interact. energy: 2.538 local terms energy: -204.000897 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -31.722 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: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -734.264512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.264512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.264512 (E_RNA) where: Base-Base interactions energy: -401.778 where: short stacking energy: -157.984 Base-Backbone interact. energy: 1.921 local terms energy: -208.407222 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -29.856 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: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -740.267941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.267941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.267941 (E_RNA) where: Base-Base interactions energy: -415.413 where: short stacking energy: -155.898 Base-Backbone interact. energy: 3.446 local terms energy: -202.301054 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -29.217 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: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -737.265878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.265878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.265878 (E_RNA) where: Base-Base interactions energy: -407.581 where: short stacking energy: -154.190 Base-Backbone interact. energy: 5.517 local terms energy: -209.202358 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -43.800 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -726.336199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.336199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.336199 (E_RNA) where: Base-Base interactions energy: -398.904 where: short stacking energy: -162.380 Base-Backbone interact. energy: 0.723 local terms energy: -202.155601 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -43.381 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: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -737.869923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.869923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.869923 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -147.671 Base-Backbone interact. energy: 0.605 local terms energy: -200.709203 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -41.108 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: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -725.829635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.829635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.829635 (E_RNA) where: Base-Base interactions energy: -393.476 where: short stacking energy: -154.712 Base-Backbone interact. energy: 1.614 local terms energy: -207.967959 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -42.275 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: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -722.406760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.406760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.206760 (E_RNA) where: Base-Base interactions energy: -399.323 where: short stacking energy: -155.340 Base-Backbone interact. energy: 7.815 local terms energy: -206.698492 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -720.203352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.203352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.203352 (E_RNA) where: Base-Base interactions energy: -395.256 where: short stacking energy: -151.332 Base-Backbone interact. energy: 7.916 local terms energy: -206.863412 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -45.473 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: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -742.244615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.244615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.244615 (E_RNA) where: Base-Base interactions energy: -408.728 where: short stacking energy: -160.573 Base-Backbone interact. energy: 3.092 local terms energy: -210.608586 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -31.339 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: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -744.044228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.044228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.044228 (E_RNA) where: Base-Base interactions energy: -406.384 where: short stacking energy: -161.397 Base-Backbone interact. energy: 0.848 local terms energy: -212.507713 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -747.016634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.016634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.016634 (E_RNA) where: Base-Base interactions energy: -416.879 where: short stacking energy: -162.886 Base-Backbone interact. energy: 2.780 local terms energy: -206.917857 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -32.056 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: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -738.527983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.527983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.527983 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -160.765 Base-Backbone interact. energy: 1.516 local terms energy: -202.916917 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -32.397 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: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -734.893566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.893566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.893566 (E_RNA) where: Base-Base interactions energy: -400.706 where: short stacking energy: -153.190 Base-Backbone interact. energy: 1.979 local terms energy: -210.166694 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -33.628 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: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -722.649850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.649850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.649850 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -155.927 Base-Backbone interact. energy: 2.078 local terms energy: -201.767210 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -42.616 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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -719.255061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.255061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.255061 (E_RNA) where: Base-Base interactions energy: -394.220 where: short stacking energy: -154.497 Base-Backbone interact. energy: 3.437 local terms energy: -202.472453 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -29.462 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -719.664959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.664959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.664959 (E_RNA) where: Base-Base interactions energy: -396.563 where: short stacking energy: -155.771 Base-Backbone interact. energy: 7.906 local terms energy: -205.007759 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -44.873 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: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -712.916855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.916855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.916855 (E_RNA) where: Base-Base interactions energy: -390.191 where: short stacking energy: -151.790 Base-Backbone interact. energy: 2.042 local terms energy: -198.768124 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -30.470 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: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -718.997956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.997956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.997956 (E_RNA) where: Base-Base interactions energy: -403.124 where: short stacking energy: -152.402 Base-Backbone interact. energy: 5.485 local terms energy: -195.359013 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -42.346 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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -745.337522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.337522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.337522 (E_RNA) where: Base-Base interactions energy: -410.955 where: short stacking energy: -163.034 Base-Backbone interact. energy: -1.324 local terms energy: -207.059437 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -29.674 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: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -741.557006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.557006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.557006 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -164.070 Base-Backbone interact. energy: 2.383 local terms energy: -207.432629 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -32.777 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: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -749.064596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.064596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.064596 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -157.307 Base-Backbone interact. energy: 1.832 local terms energy: -203.715928 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -29.646 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: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -728.476825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.476825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.276825 (E_RNA) where: Base-Base interactions energy: -394.790 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.750 local terms energy: -208.737380 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -731.124695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.124695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.124695 (E_RNA) where: Base-Base interactions energy: -401.707 where: short stacking energy: -148.120 Base-Backbone interact. energy: 1.796 local terms energy: -205.213545 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -42.237 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: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -736.666066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.666066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.666066 (E_RNA) where: Base-Base interactions energy: -403.833 where: short stacking energy: -156.615 Base-Backbone interact. energy: 2.997 local terms energy: -209.830231 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -45.702 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: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -724.916823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.916823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.916823 (E_RNA) where: Base-Base interactions energy: -398.385 where: short stacking energy: -149.951 Base-Backbone interact. energy: 10.988 local terms energy: -211.519034 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -43.194 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: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -722.967360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.967360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.967360 (E_RNA) where: Base-Base interactions energy: -396.022 where: short stacking energy: -152.529 Base-Backbone interact. energy: 1.950 local terms energy: -202.895411 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -32.458 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: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -733.370816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.370816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.370816 (E_RNA) where: Base-Base interactions energy: -404.897 where: short stacking energy: -150.362 Base-Backbone interact. energy: 0.684 local terms energy: -203.157649 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -40.577 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -716.197348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.197348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.197348 (E_RNA) where: Base-Base interactions energy: -391.577 where: short stacking energy: -152.906 Base-Backbone interact. energy: 1.875 local terms energy: -200.495236 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -40.041 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: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -749.622211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.622211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.622211 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -158.088 Base-Backbone interact. energy: 2.005 local terms energy: -209.489555 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -45.977 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: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -750.795532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.795532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.795532 (E_RNA) where: Base-Base interactions energy: -418.634 where: short stacking energy: -158.212 Base-Backbone interact. energy: 3.526 local terms energy: -209.687779 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -45.361 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: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -746.041829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.041829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.041829 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -159.865 Base-Backbone interact. energy: 1.426 local terms energy: -210.438138 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -31.385 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: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -738.556484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.556484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.556484 (E_RNA) where: Base-Base interactions energy: -413.369 where: short stacking energy: -154.434 Base-Backbone interact. energy: 1.704 local terms energy: -200.891999 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -40.854 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: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -736.648498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.648498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.648498 (E_RNA) where: Base-Base interactions energy: -408.438 where: short stacking energy: -157.573 Base-Backbone interact. energy: 2.558 local terms energy: -204.768762 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -31.005 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: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -736.763722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.763722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.763722 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -156.986 Base-Backbone interact. energy: 6.795 local terms energy: -205.262072 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -46.384 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: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -738.826935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.826935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.826935 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -157.407 Base-Backbone interact. energy: 1.823 local terms energy: -203.336329 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -32.870 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: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -726.667841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.667841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.667841 (E_RNA) where: Base-Base interactions energy: -398.878 where: short stacking energy: -148.651 Base-Backbone interact. energy: 1.643 local terms energy: -203.432888 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -39.703 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: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -729.572705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.572705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.572705 (E_RNA) where: Base-Base interactions energy: -409.863 where: short stacking energy: -158.259 Base-Backbone interact. energy: 7.746 local terms energy: -201.455322 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -42.237 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: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -720.131205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.131205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.131205 (E_RNA) where: Base-Base interactions energy: -393.328 where: short stacking energy: -149.756 Base-Backbone interact. energy: 1.450 local terms energy: -202.253105 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -31.163 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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -748.620327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.620327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.620327 (E_RNA) where: Base-Base interactions energy: -415.079 where: short stacking energy: -161.039 Base-Backbone interact. energy: 1.816 local terms energy: -209.357710 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -44.231 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: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -747.619672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.619672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.619672 (E_RNA) where: Base-Base interactions energy: -415.435 where: short stacking energy: -162.327 Base-Backbone interact. energy: 3.253 local terms energy: -209.437708 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -31.676 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: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -746.472650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.472650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.472650 (E_RNA) where: Base-Base interactions energy: -416.657 where: short stacking energy: -160.107 Base-Backbone interact. energy: 4.920 local terms energy: -208.735491 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -46.318 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: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -732.154875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.154875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.154875 (E_RNA) where: Base-Base interactions energy: -401.238 where: short stacking energy: -156.723 Base-Backbone interact. energy: 2.360 local terms energy: -207.276337 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -33.498 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: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -736.771919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.771919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.771919 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -159.527 Base-Backbone interact. energy: 8.602 local terms energy: -201.411424 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -41.690 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: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -727.722390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.722390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.722390 (E_RNA) where: Base-Base interactions energy: -408.413 where: short stacking energy: -150.536 Base-Backbone interact. energy: 2.542 local terms energy: -195.851464 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -40.935 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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -726.444076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.444076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.444076 (E_RNA) where: Base-Base interactions energy: -402.639 where: short stacking energy: -158.904 Base-Backbone interact. energy: 2.397 local terms energy: -200.201789 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -33.706 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: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -723.912664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.912664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.912664 (E_RNA) where: Base-Base interactions energy: -402.210 where: short stacking energy: -151.097 Base-Backbone interact. energy: 2.302 local terms energy: -198.004239 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -41.603 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: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -721.336407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.336407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.336407 (E_RNA) where: Base-Base interactions energy: -398.003 where: short stacking energy: -153.822 Base-Backbone interact. energy: 1.866 local terms energy: -199.199741 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -42.566 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: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -726.102490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.102490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.102490 (E_RNA) where: Base-Base interactions energy: -402.353 where: short stacking energy: -156.157 Base-Backbone interact. energy: 8.898 local terms energy: -206.647965 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -31.785 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: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -746.655840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.655840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.655840 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -156.605 Base-Backbone interact. energy: 1.799 local terms energy: -204.555603 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -41.947 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: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -736.444475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.444475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.444475 (E_RNA) where: Base-Base interactions energy: -404.001 where: short stacking energy: -157.339 Base-Backbone interact. energy: 2.376 local terms energy: -208.819091 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -43.768 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: 91 Temperature: 1.000000 Total energy: -739.396583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.396583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.396583 (E_RNA) where: Base-Base interactions energy: -408.653 where: short stacking energy: -154.366 Base-Backbone interact. energy: 1.843 local terms energy: -206.586561 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -31.164 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: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -734.182108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.182108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.182108 (E_RNA) where: Base-Base interactions energy: -401.560 where: short stacking energy: -157.958 Base-Backbone interact. energy: 1.259 local terms energy: -207.880250 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -31.142 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: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -732.063515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.063515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.063515 (E_RNA) where: Base-Base interactions energy: -402.622 where: short stacking energy: -155.975 Base-Backbone interact. energy: 1.504 local terms energy: -204.944751 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -32.294 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: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -727.778514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.778514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.778514 (E_RNA) where: Base-Base interactions energy: -397.466 where: short stacking energy: -148.455 Base-Backbone interact. energy: 1.862 local terms energy: -206.175319 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -32.399 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: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -731.642974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.642974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.642974 (E_RNA) where: Base-Base interactions energy: -399.675 where: short stacking energy: -158.330 Base-Backbone interact. energy: 2.648 local terms energy: -208.615422 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -35.161 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: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -720.392469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.392469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.392469 (E_RNA) where: Base-Base interactions energy: -396.148 where: short stacking energy: -156.744 Base-Backbone interact. energy: 1.197 local terms energy: -199.441680 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -42.381 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: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -719.674476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.674476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.674476 (E_RNA) where: Base-Base interactions energy: -394.455 where: short stacking energy: -148.802 Base-Backbone interact. energy: 2.391 local terms energy: -201.609870 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -42.108 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: 91 Temperature: 1.350000 Total energy: -717.123416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.123416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.123416 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -151.227 Base-Backbone interact. energy: 8.976 local terms energy: -205.280440 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -44.136 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: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -746.198504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.198504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.198504 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -158.993 Base-Backbone interact. energy: 1.975 local terms energy: -210.539812 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -32.730 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: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -747.372057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.372057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.372057 (E_RNA) where: Base-Base interactions energy: -414.255 where: short stacking energy: -156.879 Base-Backbone interact. energy: 3.486 local terms energy: -210.603140 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -43.887 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: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -734.517946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.517946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.517946 (E_RNA) where: Base-Base interactions energy: -407.790 where: short stacking energy: -153.934 Base-Backbone interact. energy: 1.216 local terms energy: -201.944315 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -29.136 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -742.891751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.891751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.891751 (E_RNA) where: Base-Base interactions energy: -409.941 where: short stacking energy: -161.029 Base-Backbone interact. energy: 2.865 local terms energy: -209.816048 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -44.978 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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -727.547845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.547845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.547845 (E_RNA) where: Base-Base interactions energy: -395.105 where: short stacking energy: -151.845 Base-Backbone interact. energy: 1.979 local terms energy: -208.421598 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -31.675 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: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -729.696051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.696051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.696051 (E_RNA) where: Base-Base interactions energy: -407.901 where: short stacking energy: -153.623 Base-Backbone interact. energy: 7.903 local terms energy: -203.698715 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -43.790 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: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -732.937963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.937963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.937963 (E_RNA) where: Base-Base interactions energy: -406.359 where: short stacking energy: -154.441 Base-Backbone interact. energy: 1.244 local terms energy: -201.822923 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -30.403 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: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -729.644690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.644690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.644690 (E_RNA) where: Base-Base interactions energy: -404.523 where: short stacking energy: -155.936 Base-Backbone interact. energy: 2.228 local terms energy: -201.349709 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -46.166 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: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -715.178750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.178750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.178750 (E_RNA) where: Base-Base interactions energy: -401.970 where: short stacking energy: -154.553 Base-Backbone interact. energy: 9.684 local terms energy: -196.892549 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -33.230 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: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -715.663532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.663532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.663532 (E_RNA) where: Base-Base interactions energy: -396.452 where: short stacking energy: -155.495 Base-Backbone interact. energy: 1.498 local terms energy: -194.709841 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -28.332 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: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -744.257015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.257015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.257015 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -153.810 Base-Backbone interact. energy: 0.542 local terms energy: -210.835901 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -34.479 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: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -741.226535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.226535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.226535 (E_RNA) where: Base-Base interactions energy: -411.604 where: short stacking energy: -156.257 Base-Backbone interact. energy: 4.287 local terms energy: -207.909743 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -46.563 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: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -736.431592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.431592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.431592 (E_RNA) where: Base-Base interactions energy: -412.247 where: short stacking energy: -151.590 Base-Backbone interact. energy: 1.975 local terms energy: -200.159538 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -38.808 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -735.308349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.308349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.308349 (E_RNA) where: Base-Base interactions energy: -405.859 where: short stacking energy: -156.756 Base-Backbone interact. energy: 1.889 local terms energy: -205.338406 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -29.375 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: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -738.241822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.241822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.241822 (E_RNA) where: Base-Base interactions energy: -415.552 where: short stacking energy: -152.560 Base-Backbone interact. energy: 1.984 local terms energy: -198.672930 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -31.968 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: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -735.186618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.186618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.186618 (E_RNA) where: Base-Base interactions energy: -410.343 where: short stacking energy: -156.609 Base-Backbone interact. energy: 1.661 local terms energy: -200.504659 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -45.281 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: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -726.769161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.769161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.769161 (E_RNA) where: Base-Base interactions energy: -400.087 where: short stacking energy: -155.569 Base-Backbone interact. energy: 8.449 local terms energy: -209.130999 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -44.324 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: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -717.449010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.449010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.449010 (E_RNA) where: Base-Base interactions energy: -389.607 where: short stacking energy: -150.584 Base-Backbone interact. energy: 5.870 local terms energy: -207.711627 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -34.981 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: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -721.713839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.713839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.713839 (E_RNA) where: Base-Base interactions energy: -390.466 where: short stacking energy: -150.555 Base-Backbone interact. energy: 2.074 local terms energy: -207.321517 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -32.421 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: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -714.012937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.012937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.012937 (E_RNA) where: Base-Base interactions energy: -392.582 where: short stacking energy: -154.465 Base-Backbone interact. energy: 3.504 local terms energy: -198.934963 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -29.998 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: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -743.014404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.014404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.014404 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -159.316 Base-Backbone interact. energy: 4.592 local terms energy: -207.768687 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -46.022 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: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -748.014105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.014105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.014105 (E_RNA) where: Base-Base interactions energy: -416.245 where: short stacking energy: -161.334 Base-Backbone interact. energy: 1.561 local terms energy: -207.330401 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -44.598 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: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -732.748293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.748293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.748293 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -160.467 Base-Backbone interact. energy: 4.237 local terms energy: -205.442201 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -43.416 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: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -734.363898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.363898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.363898 (E_RNA) where: Base-Base interactions energy: -406.717 where: short stacking energy: -146.647 Base-Backbone interact. energy: 0.963 local terms energy: -202.610367 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: -126.000 (S_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: 94 Temperature: 1.100000 Total energy: -731.933608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.933608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.933608 (E_RNA) where: Base-Base interactions energy: -397.627 where: short stacking energy: -154.046 Base-Backbone interact. energy: 1.767 local terms energy: -210.073296 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -32.512 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: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -729.188303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.188303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.188303 (E_RNA) where: Base-Base interactions energy: -403.378 where: short stacking energy: -151.369 Base-Backbone interact. energy: 3.684 local terms energy: -203.494081 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -33.317 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: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -733.768287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.768287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.768287 (E_RNA) where: Base-Base interactions energy: -410.020 where: short stacking energy: -154.194 Base-Backbone interact. energy: 7.943 local terms energy: -205.691380 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -44.830 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: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -732.995720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.995720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.995720 (E_RNA) where: Base-Base interactions energy: -401.088 where: short stacking energy: -157.896 Base-Backbone interact. energy: 1.462 local terms energy: -207.369775 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -31.358 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: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -717.712509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.712509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.712509 (E_RNA) where: Base-Base interactions energy: -394.735 where: short stacking energy: -150.746 Base-Backbone interact. energy: 2.510 local terms energy: -199.487091 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -45.829 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: 94 Temperature: 1.350000 Total energy: -720.564334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.564334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.564334 (E_RNA) where: Base-Base interactions energy: -395.114 where: short stacking energy: -152.315 Base-Backbone interact. energy: 1.999 local terms energy: -201.448882 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -42.284 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: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -753.812643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.812643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.812643 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -158.965 Base-Backbone interact. energy: 2.698 local terms energy: -204.786226 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -32.035 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: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -736.472047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.472047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.472047 (E_RNA) where: Base-Base interactions energy: -405.850 where: short stacking energy: -159.533 Base-Backbone interact. energy: 1.760 local terms energy: -206.381868 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -33.726 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: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -747.523049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.523049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.523049 (E_RNA) where: Base-Base interactions energy: -412.926 where: short stacking energy: -160.412 Base-Backbone interact. energy: 1.987 local terms energy: -210.584835 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -32.362 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: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -740.495437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.495437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.495437 (E_RNA) where: Base-Base interactions energy: -413.447 where: short stacking energy: -158.889 Base-Backbone interact. energy: 1.770 local terms energy: -202.818633 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -45.534 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: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -733.061181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.061181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.061181 (E_RNA) where: Base-Base interactions energy: -405.734 where: short stacking energy: -150.067 Base-Backbone interact. energy: 1.938 local terms energy: -203.264707 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -29.887 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: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -734.729390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.729390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.729390 (E_RNA) where: Base-Base interactions energy: -409.811 where: short stacking energy: -153.539 Base-Backbone interact. energy: 5.360 local terms energy: -204.278040 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -42.397 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: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -718.829028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.829028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.829028 (E_RNA) where: Base-Base interactions energy: -398.471 where: short stacking energy: -151.681 Base-Backbone interact. energy: 5.718 local terms energy: -200.075786 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -42.918 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: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -719.364025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.364025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.364025 (E_RNA) where: Base-Base interactions energy: -397.155 where: short stacking energy: -148.465 Base-Backbone interact. energy: 1.366 local terms energy: -197.575673 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -34.153 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: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -708.632917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.632917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.632917 (E_RNA) where: Base-Base interactions energy: -390.793 where: short stacking energy: -151.050 Base-Backbone interact. energy: 4.629 local terms energy: -196.468536 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -31.367 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: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -721.410637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.410637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.410637 (E_RNA) where: Base-Base interactions energy: -401.086 where: short stacking energy: -158.016 Base-Backbone interact. energy: 8.444 local terms energy: -202.769444 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -30.078 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: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -749.084258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.084258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.084258 (E_RNA) where: Base-Base interactions energy: -416.870 where: short stacking energy: -155.751 Base-Backbone interact. energy: 2.167 local terms energy: -208.381706 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -44.756 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: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -740.069135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.069135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.069135 (E_RNA) where: Base-Base interactions energy: -407.029 where: short stacking energy: -157.595 Base-Backbone interact. energy: 1.837 local terms energy: -208.876365 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -32.177 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: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -734.511927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.511927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.511927 (E_RNA) where: Base-Base interactions energy: -400.340 where: short stacking energy: -158.978 Base-Backbone interact. energy: 2.914 local terms energy: -211.085466 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -43.370 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: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -732.852996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.852996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.852996 (E_RNA) where: Base-Base interactions energy: -410.701 where: short stacking energy: -157.746 Base-Backbone interact. energy: 3.431 local terms energy: -199.583839 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -44.806 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: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -737.287491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.287491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.287491 (E_RNA) where: Base-Base interactions energy: -410.390 where: short stacking energy: -153.170 Base-Backbone interact. energy: 2.173 local terms energy: -203.070368 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -41.340 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: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -737.863879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.863879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.863879 (E_RNA) where: Base-Base interactions energy: -409.066 where: short stacking energy: -154.949 Base-Backbone interact. energy: 5.598 local terms energy: -208.396107 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -44.166 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: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -720.667667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.667667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.667667 (E_RNA) where: Base-Base interactions energy: -394.739 where: short stacking energy: -143.864 Base-Backbone interact. energy: 2.836 local terms energy: -202.764939 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -39.754 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: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -736.603968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.603968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.603968 (E_RNA) where: Base-Base interactions energy: -413.338 where: short stacking energy: -151.705 Base-Backbone interact. energy: 2.532 local terms energy: -199.797023 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -41.619 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: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -720.924972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.924972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.924972 (E_RNA) where: Base-Base interactions energy: -400.484 where: short stacking energy: -146.363 Base-Backbone interact. energy: 3.441 local terms energy: -197.882399 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -40.523 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: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -712.541423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.541423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.541423 (E_RNA) where: Base-Base interactions energy: -397.268 where: short stacking energy: -153.125 Base-Backbone interact. energy: 9.765 local terms energy: -199.038844 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -28.368 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: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -739.897271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.897271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.697271 (E_RNA) where: Base-Base interactions energy: -408.153 where: short stacking energy: -152.600 Base-Backbone interact. energy: 1.833 local terms energy: -209.376977 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -732.483609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.483609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.483609 (E_RNA) where: Base-Base interactions energy: -410.460 where: short stacking energy: -157.404 Base-Backbone interact. energy: 1.764 local terms energy: -197.788461 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -40.480 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: 97 Temperature: 1.000000 Total energy: -741.613352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.613352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.613352 (E_RNA) where: Base-Base interactions energy: -413.016 where: short stacking energy: -161.322 Base-Backbone interact. energy: 1.840 local terms energy: -204.436943 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -29.249 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: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -732.755636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.755636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.755636 (E_RNA) where: Base-Base interactions energy: -410.634 where: short stacking energy: -156.411 Base-Backbone interact. energy: 7.904 local terms energy: -204.025703 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -31.180 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: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -743.948556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.948556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.948556 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -157.248 Base-Backbone interact. energy: 1.123 local terms energy: -201.025913 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -41.410 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: 97 Temperature: 1.150000 Total energy: -738.498569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.498569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.498569 (E_RNA) where: Base-Base interactions energy: -415.250 where: short stacking energy: -155.476 Base-Backbone interact. energy: 8.824 local terms energy: -206.073429 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -45.788 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -731.946938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.946938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.946938 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -150.492 Base-Backbone interact. energy: 4.755 local terms energy: -198.562199 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -42.002 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: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -732.753676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.753676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.753676 (E_RNA) where: Base-Base interactions energy: -407.057 where: short stacking energy: -162.344 Base-Backbone interact. energy: 3.066 local terms energy: -202.763312 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -30.088 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: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -727.897960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.897960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.897960 (E_RNA) where: Base-Base interactions energy: -406.009 where: short stacking energy: -151.696 Base-Backbone interact. energy: 3.101 local terms energy: -198.990186 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -43.790 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: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -724.694359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.694359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.694359 (E_RNA) where: Base-Base interactions energy: -403.237 where: short stacking energy: -150.947 Base-Backbone interact. energy: 8.673 local terms energy: -204.130326 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -28.756 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: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -738.145599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.145599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.145599 (E_RNA) where: Base-Base interactions energy: -407.604 where: short stacking energy: -151.363 Base-Backbone interact. energy: 2.830 local terms energy: -207.371491 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -33.416 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: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -731.370930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.370930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.370930 (E_RNA) where: Base-Base interactions energy: -403.280 where: short stacking energy: -154.360 Base-Backbone interact. energy: 4.531 local terms energy: -206.622786 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -29.643 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: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -736.659641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.659641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.659641 (E_RNA) where: Base-Base interactions energy: -408.343 where: short stacking energy: -160.238 Base-Backbone interact. energy: 1.959 local terms energy: -204.274940 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -47.107 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: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -729.460494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.460494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.460494 (E_RNA) where: Base-Base interactions energy: -401.103 where: short stacking energy: -157.615 Base-Backbone interact. energy: 7.749 local terms energy: -210.106436 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -34.213 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: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -732.187741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.187741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.187741 (E_RNA) where: Base-Base interactions energy: -407.785 where: short stacking energy: -163.836 Base-Backbone interact. energy: 7.811 local terms energy: -206.213737 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -32.708 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: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -732.820257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.820257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.820257 (E_RNA) where: Base-Base interactions energy: -411.203 where: short stacking energy: -156.403 Base-Backbone interact. energy: 1.967 local terms energy: -197.584151 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -25.888 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: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -727.845989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.845989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.845989 (E_RNA) where: Base-Base interactions energy: -398.665 where: short stacking energy: -149.160 Base-Backbone interact. energy: 2.888 local terms energy: -206.068497 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -43.838 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: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -729.431088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.431088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.431088 (E_RNA) where: Base-Base interactions energy: -400.724 where: short stacking energy: -154.500 Base-Backbone interact. energy: 2.305 local terms energy: -205.012046 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -32.942 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: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -720.306992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.306992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.306992 (E_RNA) where: Base-Base interactions energy: -398.905 where: short stacking energy: -149.897 Base-Backbone interact. energy: 8.529 local terms energy: -203.930370 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -32.929 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: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -724.552296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.552296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.552296 (E_RNA) where: Base-Base interactions energy: -396.957 where: short stacking energy: -152.821 Base-Backbone interact. energy: 2.654 local terms energy: -204.249648 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -42.321 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: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -741.871595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.871595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.871595 (E_RNA) where: Base-Base interactions energy: -412.086 where: short stacking energy: -163.146 Base-Backbone interact. energy: 2.212 local terms energy: -205.997137 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -42.721 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: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -737.666773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.666773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.666773 (E_RNA) where: Base-Base interactions energy: -412.347 where: short stacking energy: -158.924 Base-Backbone interact. energy: 1.851 local terms energy: -201.171565 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -31.250 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: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -739.606238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.606238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.606238 (E_RNA) where: Base-Base interactions energy: -405.061 where: short stacking energy: -159.885 Base-Backbone interact. energy: 1.096 local terms energy: -209.641538 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -34.419 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: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -740.213601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.213601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.213601 (E_RNA) where: Base-Base interactions energy: -410.979 where: short stacking energy: -153.490 Base-Backbone interact. energy: 3.615 local terms energy: -206.849019 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -41.686 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: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -739.548041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.548041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.548041 (E_RNA) where: Base-Base interactions energy: -411.353 where: short stacking energy: -152.673 Base-Backbone interact. energy: 4.444 local terms energy: -206.638941 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -45.336 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: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -725.481888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.481888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.481888 (E_RNA) where: Base-Base interactions energy: -391.760 where: short stacking energy: -154.385 Base-Backbone interact. energy: 1.953 local terms energy: -209.675131 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -45.649 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: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -723.161455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.161455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.161455 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -153.001 Base-Backbone interact. energy: 1.937 local terms energy: -203.821700 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -43.464 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: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -723.480596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.480596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.480596 (E_RNA) where: Base-Base interactions energy: -393.789 where: short stacking energy: -146.796 Base-Backbone interact. energy: 2.130 local terms energy: -205.821735 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -39.250 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: 99 Temperature: 1.300000 Total energy: -736.620371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.620371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.620371 (E_RNA) where: Base-Base interactions energy: -413.943 where: short stacking energy: -156.873 Base-Backbone interact. energy: 3.583 local terms energy: -200.260576 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -29.358 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: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -712.087405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.087405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.087405 (E_RNA) where: Base-Base interactions energy: -387.915 where: short stacking energy: -155.164 Base-Backbone interact. energy: 1.909 local terms energy: -200.081420 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -46.334 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: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -742.250501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.250501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.250501 (E_RNA) where: Base-Base interactions energy: -412.960 where: short stacking energy: -154.318 Base-Backbone interact. energy: 2.616 local terms energy: -205.905749 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -31.057 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: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -742.691820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.691820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.691820 (E_RNA) where: Base-Base interactions energy: -409.094 where: short stacking energy: -156.197 Base-Backbone interact. energy: 1.875 local terms energy: -209.473398 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -33.465 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: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -737.713554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.713554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.713554 (E_RNA) where: Base-Base interactions energy: -405.674 where: short stacking energy: -156.938 Base-Backbone interact. energy: 2.022 local terms energy: -208.061674 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -31.058 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: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -726.631102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.631102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.631102 (E_RNA) where: Base-Base interactions energy: -400.606 where: short stacking energy: -147.720 Base-Backbone interact. energy: 1.369 local terms energy: -201.393239 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -41.773 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: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -729.819728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.819728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.819728 (E_RNA) where: Base-Base interactions energy: -400.639 where: short stacking energy: -155.658 Base-Backbone interact. energy: 2.272 local terms energy: -205.452490 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -46.270 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: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -745.928213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.928213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.928213 (E_RNA) where: Base-Base interactions energy: -416.184 where: short stacking energy: -158.433 Base-Backbone interact. energy: 1.860 local terms energy: -205.604268 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -44.767 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: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -729.327155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.327155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.327155 (E_RNA) where: Base-Base interactions energy: -403.738 where: short stacking energy: -158.161 Base-Backbone interact. energy: 0.454 local terms energy: -200.042718 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -30.552 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: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -724.969874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.969874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.969874 (E_RNA) where: Base-Base interactions energy: -395.988 where: short stacking energy: -154.314 Base-Backbone interact. energy: 2.068 local terms energy: -205.049245 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -32.099 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: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -718.037252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.037252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.037252 (E_RNA) where: Base-Base interactions energy: -397.320 where: short stacking energy: -152.425 Base-Backbone interact. energy: 1.632 local terms energy: -196.349924 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -40.197 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: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -722.757869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.757869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.757869 (E_RNA) where: Base-Base interactions energy: -400.821 where: short stacking energy: -157.485 Base-Backbone interact. energy: 1.076 local terms energy: -197.012720 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -41.518 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: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -735.419011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.419011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.419011 (E_RNA) where: Base-Base interactions energy: -404.808 where: short stacking energy: -150.697 Base-Backbone interact. energy: 1.537 local terms energy: -206.147849 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -34.749 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: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -743.549268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.549268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.549268 (E_RNA) where: Base-Base interactions energy: -409.456 where: short stacking energy: -155.905 Base-Backbone interact. energy: 0.740 local terms energy: -208.833459 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -30.135 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: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -743.688785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.688785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.688785 (E_RNA) where: Base-Base interactions energy: -414.794 where: short stacking energy: -153.765 Base-Backbone interact. energy: 3.162 local terms energy: -206.055959 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -30.137 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: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -739.236246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.236246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.236246 (E_RNA) where: Base-Base interactions energy: -413.760 where: short stacking energy: -161.062 Base-Backbone interact. energy: 3.006 local terms energy: -202.482280 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -44.340 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: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -727.809946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.809946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.809946 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -159.084 Base-Backbone interact. energy: 4.264 local terms energy: -205.807044 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -33.774 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: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -725.986232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.986232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.986232 (E_RNA) where: Base-Base interactions energy: -401.415 where: short stacking energy: -154.551 Base-Backbone interact. energy: 2.041 local terms energy: -200.612279 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -32.439 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: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -740.052264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.052264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.052264 (E_RNA) where: Base-Base interactions energy: -418.855 where: short stacking energy: -153.629 Base-Backbone interact. energy: 6.363 local terms energy: -201.560795 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -44.211 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: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -719.693289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.693289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.693289 (E_RNA) where: Base-Base interactions energy: -394.047 where: short stacking energy: -155.336 Base-Backbone interact. energy: 4.250 local terms energy: -203.896066 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: -126.000 (S_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: 101 Temperature: 1.300000 Total energy: -728.534272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.534272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.534272 (E_RNA) where: Base-Base interactions energy: -400.098 where: short stacking energy: -147.871 Base-Backbone interact. energy: 1.216 local terms energy: -203.653117 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -30.316 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: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -725.448859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.448859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.448859 (E_RNA) where: Base-Base interactions energy: -401.145 where: short stacking energy: -154.054 Base-Backbone interact. energy: 1.447 local terms energy: -199.751158 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -41.252 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: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -747.544038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.544038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.544038 (E_RNA) where: Base-Base interactions energy: -417.791 where: short stacking energy: -163.805 Base-Backbone interact. energy: 1.956 local terms energy: -205.708986 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -31.488 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: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -748.025368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.025368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.025368 (E_RNA) where: Base-Base interactions energy: -415.572 where: short stacking energy: -159.695 Base-Backbone interact. energy: 4.676 local terms energy: -211.129091 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -34.264 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: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -736.027297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.027297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.027297 (E_RNA) where: Base-Base interactions energy: -407.473 where: short stacking energy: -158.365 Base-Backbone interact. energy: 2.357 local terms energy: -204.910695 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -28.191 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: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -730.968200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.968200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.968200 (E_RNA) where: Base-Base interactions energy: -397.502 where: short stacking energy: -156.228 Base-Backbone interact. energy: 1.838 local terms energy: -209.304762 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -46.235 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: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -723.342881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.342881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.342881 (E_RNA) where: Base-Base interactions energy: -397.820 where: short stacking energy: -160.101 Base-Backbone interact. energy: 7.623 local terms energy: -207.145536 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -45.495 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: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -727.764916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.764916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.764916 (E_RNA) where: Base-Base interactions energy: -395.866 where: short stacking energy: -149.684 Base-Backbone interact. energy: 2.327 local terms energy: -208.225643 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -32.075 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: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -730.876794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.876794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.876794 (E_RNA) where: Base-Base interactions energy: -402.118 where: short stacking energy: -152.434 Base-Backbone interact. energy: 2.492 local terms energy: -205.251254 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -32.382 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: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -724.979232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.979232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.979232 (E_RNA) where: Base-Base interactions energy: -398.775 where: short stacking energy: -153.179 Base-Backbone interact. energy: 1.545 local terms energy: -201.749368 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -40.181 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: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -724.799394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.799394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.799394 (E_RNA) where: Base-Base interactions energy: -396.240 where: short stacking energy: -149.830 Base-Backbone interact. energy: 1.963 local terms energy: -204.522485 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -40.936 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: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -726.614379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.614379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.614379 (E_RNA) where: Base-Base interactions energy: -400.309 where: short stacking energy: -154.421 Base-Backbone interact. energy: 1.750 local terms energy: -202.055795 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -31.954 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: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -749.914229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.914229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.914229 (E_RNA) where: Base-Base interactions energy: -418.897 where: short stacking energy: -158.237 Base-Backbone interact. energy: 3.427 local terms energy: -208.444673 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -33.010 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: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -751.114825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.114825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.114825 (E_RNA) where: Base-Base interactions energy: -411.996 where: short stacking energy: -161.633 Base-Backbone interact. energy: 1.857 local terms energy: -214.975860 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -33.616 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: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -723.733193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.733193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.733193 (E_RNA) where: Base-Base interactions energy: -398.989 where: short stacking energy: -155.569 Base-Backbone interact. energy: 1.265 local terms energy: -200.008621 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -42.479 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: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -726.441379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.441379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.441379 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -154.308 Base-Backbone interact. energy: 2.897 local terms energy: -203.028837 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -29.386 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: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -729.831266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.831266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.831266 (E_RNA) where: Base-Base interactions energy: -404.103 where: short stacking energy: -152.019 Base-Backbone interact. energy: 5.851 local terms energy: -205.578811 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -33.447 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: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -741.882762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.882762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.882762 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -159.640 Base-Backbone interact. energy: 3.098 local terms energy: -208.141464 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -44.723 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: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -729.068649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.068649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.068649 (E_RNA) where: Base-Base interactions energy: -405.009 where: short stacking energy: -150.058 Base-Backbone interact. energy: 2.339 local terms energy: -200.398588 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -44.364 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: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -727.910276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.910276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.910276 (E_RNA) where: Base-Base interactions energy: -404.327 where: short stacking energy: -150.123 Base-Backbone interact. energy: 2.384 local terms energy: -199.967041 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -33.731 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: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -725.172575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.172575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.972575 (E_RNA) where: Base-Base interactions energy: -405.087 where: short stacking energy: -147.011 Base-Backbone interact. energy: 1.653 local terms energy: -197.538406 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -717.489849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.489849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.289849 (E_RNA) where: Base-Base interactions energy: -397.787 where: short stacking energy: -156.220 Base-Backbone interact. energy: 2.365 local terms energy: -197.868692 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -42.572 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: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -755.737105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.737105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.737105 (E_RNA) where: Base-Base interactions energy: -423.010 where: short stacking energy: -155.172 Base-Backbone interact. energy: 2.812 local terms energy: -209.539089 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -30.506 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: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -747.679889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.679889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.679889 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -160.524 Base-Backbone interact. energy: 2.025 local terms energy: -204.201217 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -45.528 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: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -737.996531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.996531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.996531 (E_RNA) where: Base-Base interactions energy: -408.869 where: short stacking energy: -149.962 Base-Backbone interact. energy: 1.950 local terms energy: -205.077096 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -33.138 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -727.757803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.757803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.757803 (E_RNA) where: Base-Base interactions energy: -402.194 where: short stacking energy: -155.436 Base-Backbone interact. energy: 2.352 local terms energy: -201.915120 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -42.580 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: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -733.027488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.027488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.027488 (E_RNA) where: Base-Base interactions energy: -406.844 where: short stacking energy: -152.051 Base-Backbone interact. energy: 2.043 local terms energy: -202.226752 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -39.486 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: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -744.206426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.206426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.206426 (E_RNA) where: Base-Base interactions energy: -412.908 where: short stacking energy: -161.190 Base-Backbone interact. energy: 2.400 local terms energy: -207.698139 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -44.962 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: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -738.016724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.016724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.016724 (E_RNA) where: Base-Base interactions energy: -410.660 where: short stacking energy: -153.416 Base-Backbone interact. energy: 3.896 local terms energy: -205.252671 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -42.795 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: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -724.037798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.037798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.037798 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -151.232 Base-Backbone interact. energy: 1.817 local terms energy: -207.099619 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -32.852 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: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -718.121775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.121775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121775 (E_RNA) where: Base-Base interactions energy: -398.772 where: short stacking energy: -146.487 Base-Backbone interact. energy: 2.349 local terms energy: -195.698982 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -41.102 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: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -726.434963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.434963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.434963 (E_RNA) where: Base-Base interactions energy: -397.099 where: short stacking energy: -153.453 Base-Backbone interact. energy: 1.899 local terms energy: -205.235373 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -32.229 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: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -747.927236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.927236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.927236 (E_RNA) where: Base-Base interactions energy: -415.831 where: short stacking energy: -162.358 Base-Backbone interact. energy: 0.037 local terms energy: -206.133795 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -45.473 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: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -745.575466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.575466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.575466 (E_RNA) where: Base-Base interactions energy: -412.735 where: short stacking energy: -158.370 Base-Backbone interact. energy: 0.056 local terms energy: -206.895933 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -34.168 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: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -731.624543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.624543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.624543 (E_RNA) where: Base-Base interactions energy: -399.073 where: short stacking energy: -157.715 Base-Backbone interact. energy: 1.808 local terms energy: -208.359816 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -33.147 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: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -738.821753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.821753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.821753 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -156.931 Base-Backbone interact. energy: 1.326 local terms energy: -206.136613 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -44.354 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: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -728.777353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.777353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.777353 (E_RNA) where: Base-Base interactions energy: -395.279 where: short stacking energy: -158.107 Base-Backbone interact. energy: 1.277 local terms energy: -208.775793 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -43.313 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: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -731.864057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.864057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.864057 (E_RNA) where: Base-Base interactions energy: -407.649 where: short stacking energy: -153.241 Base-Backbone interact. energy: 1.527 local terms energy: -199.742571 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -41.064 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: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -730.934565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.934565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.934565 (E_RNA) where: Base-Base interactions energy: -401.331 where: short stacking energy: -152.505 Base-Backbone interact. energy: 1.496 local terms energy: -205.099578 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -45.244 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: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -727.398478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.398478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.398478 (E_RNA) where: Base-Base interactions energy: -403.090 where: short stacking energy: -156.905 Base-Backbone interact. energy: 1.931 local terms energy: -200.238771 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -31.520 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: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -713.480143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.480143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.480143 (E_RNA) where: Base-Base interactions energy: -392.760 where: short stacking energy: -147.476 Base-Backbone interact. energy: 3.872 local terms energy: -198.591828 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -43.164 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: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -726.090557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.090557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.090557 (E_RNA) where: Base-Base interactions energy: -396.343 where: short stacking energy: -162.336 Base-Backbone interact. energy: 3.174 local terms energy: -206.921702 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -46.149 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: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -752.011333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.011333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.011333 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -165.010 Base-Backbone interact. energy: 1.397 local terms energy: -208.494311 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -31.091 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: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -749.936288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.936288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.936288 (E_RNA) where: Base-Base interactions energy: -419.045 where: short stacking energy: -154.562 Base-Backbone interact. energy: 1.687 local terms energy: -206.578755 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -41.387 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: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -737.741364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.741364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.741364 (E_RNA) where: Base-Base interactions energy: -405.945 where: short stacking energy: -160.443 Base-Backbone interact. energy: 1.178 local terms energy: -206.974903 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -43.235 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: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -731.722367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.722367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.722367 (E_RNA) where: Base-Base interactions energy: -405.565 where: short stacking energy: -152.602 Base-Backbone interact. energy: 3.727 local terms energy: -203.884394 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -34.577 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: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -726.711331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.711331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.711331 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -155.297 Base-Backbone interact. energy: 3.846 local terms energy: -197.000350 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -44.084 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: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -732.262377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.262377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.262377 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -154.156 Base-Backbone interact. energy: 1.743 local terms energy: -204.816297 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -42.835 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: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -731.945408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.945408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.945408 (E_RNA) where: Base-Base interactions energy: -405.268 where: short stacking energy: -160.011 Base-Backbone interact. energy: 8.017 local terms energy: -208.694335 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -33.460 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: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -720.847169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.847169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.847169 (E_RNA) where: Base-Base interactions energy: -394.408 where: short stacking energy: -152.878 Base-Backbone interact. energy: 1.889 local terms energy: -202.328127 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -34.103 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: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -719.573458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.573458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.573458 (E_RNA) where: Base-Base interactions energy: -395.308 where: short stacking energy: -155.694 Base-Backbone interact. energy: 3.359 local terms energy: -201.624133 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -31.007 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: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -719.701788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.701788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.701788 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -146.799 Base-Backbone interact. energy: 1.739 local terms energy: -196.460925 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -41.440 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: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -750.464350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.464350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.464350 (E_RNA) where: Base-Base interactions energy: -421.399 where: short stacking energy: -158.532 Base-Backbone interact. energy: 1.810 local terms energy: -204.875995 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -43.772 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: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -743.530128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.530128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.530128 (E_RNA) where: Base-Base interactions energy: -415.054 where: short stacking energy: -161.110 Base-Backbone interact. energy: 2.238 local terms energy: -204.714312 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -43.637 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: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -738.422737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.422737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.422737 (E_RNA) where: Base-Base interactions energy: -407.542 where: short stacking energy: -152.122 Base-Backbone interact. energy: 1.213 local terms energy: -206.093829 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -28.271 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: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -745.135430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.135430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.135430 (E_RNA) where: Base-Base interactions energy: -415.637 where: short stacking energy: -154.901 Base-Backbone interact. energy: 3.773 local terms energy: -207.271777 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -41.975 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: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -722.991527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.991527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.991527 (E_RNA) where: Base-Base interactions energy: -399.784 where: short stacking energy: -152.878 Base-Backbone interact. energy: 2.560 local terms energy: -199.767953 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -40.828 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -727.497306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.497306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.497306 (E_RNA) where: Base-Base interactions energy: -394.444 where: short stacking energy: -151.466 Base-Backbone interact. energy: 2.447 local terms energy: -209.500398 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -42.355 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: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -735.261606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.261606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.261606 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -148.751 Base-Backbone interact. energy: 1.790 local terms energy: -203.086779 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -42.874 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: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -719.201235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.201235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.201235 (E_RNA) where: Base-Base interactions energy: -395.454 where: short stacking energy: -155.233 Base-Backbone interact. energy: 1.894 local terms energy: -199.641349 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -29.648 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: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -731.501504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.501504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.501504 (E_RNA) where: Base-Base interactions energy: -400.757 where: short stacking energy: -158.030 Base-Backbone interact. energy: 2.426 local terms energy: -207.171284 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -34.755 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: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -719.941930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.941930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.941930 (E_RNA) where: Base-Base interactions energy: -400.171 where: short stacking energy: -152.183 Base-Backbone interact. energy: 2.038 local terms energy: -195.809716 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -44.356 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: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -744.191642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.191642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.191642 (E_RNA) where: Base-Base interactions energy: -412.028 where: short stacking energy: -161.962 Base-Backbone interact. energy: 2.029 local terms energy: -208.193085 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -43.411 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: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -742.105017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.105017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.105017 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -157.041 Base-Backbone interact. energy: 5.096 local terms energy: -203.544095 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -33.975 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: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -736.385833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.385833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.385833 (E_RNA) where: Base-Base interactions energy: -411.205 where: short stacking energy: -155.118 Base-Backbone interact. energy: 6.326 local terms energy: -205.506295 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -44.157 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: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -737.628663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.628663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.628663 (E_RNA) where: Base-Base interactions energy: -404.973 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.809 local terms energy: -205.846774 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -45.009 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: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -733.533577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.533577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.533577 (E_RNA) where: Base-Base interactions energy: -418.789 where: short stacking energy: -154.154 Base-Backbone interact. energy: 8.112 local terms energy: -196.856488 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -39.010 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: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -728.954824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.954824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.954824 (E_RNA) where: Base-Base interactions energy: -395.279 where: short stacking energy: -155.535 Base-Backbone interact. energy: 2.041 local terms energy: -209.716118 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -45.758 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: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -732.556788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.556788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.556788 (E_RNA) where: Base-Base interactions energy: -408.373 where: short stacking energy: -156.734 Base-Backbone interact. energy: 2.394 local terms energy: -200.577927 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -32.303 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: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -719.919882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.919882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.519882 (E_RNA) where: Base-Base interactions energy: -393.898 where: short stacking energy: -152.003 Base-Backbone interact. energy: 2.310 local terms energy: -205.932094 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -41.349 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: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -718.152556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.152556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.152556 (E_RNA) where: Base-Base interactions energy: -392.709 where: short stacking energy: -150.114 Base-Backbone interact. energy: 3.774 local terms energy: -203.217724 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -33.085 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: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -714.791205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.791205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.791205 (E_RNA) where: Base-Base interactions energy: -387.212 where: short stacking energy: -151.037 Base-Backbone interact. energy: 2.077 local terms energy: -203.656877 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -31.275 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: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -739.395798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.395798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.395798 (E_RNA) where: Base-Base interactions energy: -405.389 where: short stacking energy: -160.075 Base-Backbone interact. energy: 2.013 local terms energy: -210.019598 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -46.444 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: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -743.655910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.655910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.655910 (E_RNA) where: Base-Base interactions energy: -418.030 where: short stacking energy: -153.661 Base-Backbone interact. energy: 2.137 local terms energy: -201.762272 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -42.064 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: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -740.547918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.547918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.547918 (E_RNA) where: Base-Base interactions energy: -413.469 where: short stacking energy: -159.199 Base-Backbone interact. energy: 3.459 local terms energy: -204.538038 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -41.676 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: 109 Temperature: 1.050000 Total energy: -734.585890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.585890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.585890 (E_RNA) where: Base-Base interactions energy: -410.868 where: short stacking energy: -159.793 Base-Backbone interact. energy: 8.067 local terms energy: -205.785071 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -45.429 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: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -739.857919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.857919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.857919 (E_RNA) where: Base-Base interactions energy: -408.794 where: short stacking energy: -153.823 Base-Backbone interact. energy: 1.657 local terms energy: -206.720071 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -42.842 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: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -732.222973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.222973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.222973 (E_RNA) where: Base-Base interactions energy: -402.018 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.285 local terms energy: -203.919951 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -43.606 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: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -725.097891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.097891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.097891 (E_RNA) where: Base-Base interactions energy: -400.523 where: short stacking energy: -158.392 Base-Backbone interact. energy: 5.210 local terms energy: -203.784892 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -41.977 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: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -721.554238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.554238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554238 (E_RNA) where: Base-Base interactions energy: -390.494 where: short stacking energy: -148.197 Base-Backbone interact. energy: 1.819 local terms energy: -206.879403 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -33.615 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: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -725.924709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.924709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.924709 (E_RNA) where: Base-Base interactions energy: -406.498 where: short stacking energy: -162.434 Base-Backbone interact. energy: 3.745 local terms energy: -197.171115 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -28.546 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: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -716.965598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.965598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.965598 (E_RNA) where: Base-Base interactions energy: -396.564 where: short stacking energy: -147.094 Base-Backbone interact. energy: 9.613 local terms energy: -204.014485 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -31.974 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: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -745.031589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.031589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.031589 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -163.046 Base-Backbone interact. energy: 1.874 local terms energy: -204.936168 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -32.080 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: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -737.792804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.792804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.792804 (E_RNA) where: Base-Base interactions energy: -408.096 where: short stacking energy: -160.786 Base-Backbone interact. energy: 1.836 local terms energy: -205.533192 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -30.286 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: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -739.509219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.509219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.509219 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -158.139 Base-Backbone interact. energy: 7.875 local terms energy: -199.956791 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -28.954 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: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -743.260859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.260859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.260859 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -163.645 Base-Backbone interact. energy: 3.759 local terms energy: -203.424819 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -45.253 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: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -737.698821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.698821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.698821 (E_RNA) where: Base-Base interactions energy: -410.462 where: short stacking energy: -156.559 Base-Backbone interact. energy: 3.018 local terms energy: -204.254756 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -32.400 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -732.182613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.182613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.182613 (E_RNA) where: Base-Base interactions energy: -403.010 where: short stacking energy: -159.166 Base-Backbone interact. energy: 2.137 local terms energy: -205.309710 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -47.268 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: 110 Temperature: 1.200000 Total energy: -733.387677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.387677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.387677 (E_RNA) where: Base-Base interactions energy: -406.270 where: short stacking energy: -145.430 Base-Backbone interact. energy: 2.044 local terms energy: -203.161723 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -44.712 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: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -727.823653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.823653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.823653 (E_RNA) where: Base-Base interactions energy: -403.999 where: short stacking energy: -150.943 Base-Backbone interact. energy: 1.849 local terms energy: -199.674112 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -31.029 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: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -727.652350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.652350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.652350 (E_RNA) where: Base-Base interactions energy: -401.390 where: short stacking energy: -153.532 Base-Backbone interact. energy: 7.889 local terms energy: -208.151589 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -45.017 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: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -720.598507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.598507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.598507 (E_RNA) where: Base-Base interactions energy: -390.177 where: short stacking energy: -152.086 Base-Backbone interact. energy: 1.925 local terms energy: -206.346107 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -33.168 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: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -741.285846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.285846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.285846 (E_RNA) where: Base-Base interactions energy: -411.334 where: short stacking energy: -149.705 Base-Backbone interact. energy: 3.387 local terms energy: -207.338444 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -44.313 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: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -742.297263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.297263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.297263 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -161.177 Base-Backbone interact. energy: 2.507 local terms energy: -208.253873 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -45.736 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: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -747.263073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.263073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.263073 (E_RNA) where: Base-Base interactions energy: -414.899 where: short stacking energy: -161.755 Base-Backbone interact. energy: 2.078 local terms energy: -208.441680 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -46.432 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: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -743.889753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.889753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.889753 (E_RNA) where: Base-Base interactions energy: -407.587 where: short stacking energy: -155.397 Base-Backbone interact. energy: 1.610 local terms energy: -211.912766 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -45.109 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: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -740.509810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.509810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.509810 (E_RNA) where: Base-Base interactions energy: -414.357 where: short stacking energy: -160.304 Base-Backbone interact. energy: 7.909 local terms energy: -208.061332 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -31.078 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: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -735.270652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.270652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.270652 (E_RNA) where: Base-Base interactions energy: -402.474 where: short stacking energy: -158.099 Base-Backbone interact. energy: 0.677 local terms energy: -207.473114 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -44.984 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: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -728.104984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.104984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.104984 (E_RNA) where: Base-Base interactions energy: -394.519 where: short stacking energy: -149.640 Base-Backbone interact. energy: 2.019 local terms energy: -209.605121 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -33.203 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: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -723.358646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.358646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.358646 (E_RNA) where: Base-Base interactions energy: -395.934 where: short stacking energy: -153.414 Base-Backbone interact. energy: 3.213 local terms energy: -204.637210 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -32.733 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: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -730.348254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.348254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.348254 (E_RNA) where: Base-Base interactions energy: -401.509 where: short stacking energy: -155.358 Base-Backbone interact. energy: 1.962 local terms energy: -204.801331 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -31.608 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: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -714.304930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.304930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.304930 (E_RNA) where: Base-Base interactions energy: -388.514 where: short stacking energy: -142.557 Base-Backbone interact. energy: 2.001 local terms energy: -201.792065 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -38.094 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: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -744.206045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.206045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.206045 (E_RNA) where: Base-Base interactions energy: -415.566 where: short stacking energy: -163.499 Base-Backbone interact. energy: 6.107 local terms energy: -208.747045 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -753.457219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.457219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.457219 (E_RNA) where: Base-Base interactions energy: -419.478 where: short stacking energy: -158.672 Base-Backbone interact. energy: 2.096 local terms energy: -210.074880 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -46.048 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: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -742.929339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.929339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.729339 (E_RNA) where: Base-Base interactions energy: -410.353 where: short stacking energy: -158.459 Base-Backbone interact. energy: 1.943 local terms energy: -210.319614 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -743.846658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.846658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.846658 (E_RNA) where: Base-Base interactions energy: -416.838 where: short stacking energy: -164.813 Base-Backbone interact. energy: 3.428 local terms energy: -204.436469 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -32.126 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: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -738.824168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.824168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.824168 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -160.988 Base-Backbone interact. energy: 2.038 local terms energy: -203.221945 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -44.689 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: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -731.813585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.813585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.813585 (E_RNA) where: Base-Base interactions energy: -407.177 where: short stacking energy: -158.322 Base-Backbone interact. energy: 3.215 local terms energy: -201.851793 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -33.043 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: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -728.527153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.527153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.527153 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -155.980 Base-Backbone interact. energy: 7.880 local terms energy: -201.013985 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -28.739 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: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -731.755520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.755520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.755520 (E_RNA) where: Base-Base interactions energy: -406.767 where: short stacking energy: -151.207 Base-Backbone interact. energy: 1.688 local terms energy: -200.676321 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -29.433 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: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -720.680653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.680653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.680653 (E_RNA) where: Base-Base interactions energy: -393.500 where: short stacking energy: -147.449 Base-Backbone interact. energy: 7.584 local terms energy: -208.765006 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -34.701 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: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -733.610332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.610332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.610332 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -152.253 Base-Backbone interact. energy: 1.946 local terms energy: -200.983107 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -40.050 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: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -745.505068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.505068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.505068 (E_RNA) where: Base-Base interactions energy: -413.137 where: short stacking energy: -165.506 Base-Backbone interact. energy: 6.581 local terms energy: -212.949636 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -32.676 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: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -734.194048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.194048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.194048 (E_RNA) where: Base-Base interactions energy: -406.940 where: short stacking energy: -159.981 Base-Backbone interact. energy: 2.185 local terms energy: -203.438765 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -44.086 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: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -744.823084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.823084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.623084 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -162.274 Base-Backbone interact. energy: 3.687 local terms energy: -202.805561 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -728.389462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.389462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.389462 (E_RNA) where: Base-Base interactions energy: -393.927 where: short stacking energy: -149.226 Base-Backbone interact. energy: 1.729 local terms energy: -210.191237 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -33.586 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: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -737.949000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.949000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.949000 (E_RNA) where: Base-Base interactions energy: -409.405 where: short stacking energy: -159.755 Base-Backbone interact. energy: 1.454 local terms energy: -203.997462 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -45.269 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: 113 Temperature: 1.150000 Total energy: -727.434351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.434351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.434351 (E_RNA) where: Base-Base interactions energy: -404.367 where: short stacking energy: -155.083 Base-Backbone interact. energy: 7.636 local terms energy: -204.703619 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -32.450 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: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -739.298004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.298004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.298004 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -150.347 Base-Backbone interact. energy: 2.282 local terms energy: -201.871826 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -33.554 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: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -727.916312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.916312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.916312 (E_RNA) where: Base-Base interactions energy: -396.535 where: short stacking energy: -153.943 Base-Backbone interact. energy: 1.895 local terms energy: -207.276191 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -33.687 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: 113 Temperature: 1.300000 Total energy: -719.090432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.090432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.090432 (E_RNA) where: Base-Base interactions energy: -395.544 where: short stacking energy: -154.553 Base-Backbone interact. energy: 3.940 local terms energy: -201.486943 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -28.368 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: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -721.956981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.956981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.956981 (E_RNA) where: Base-Base interactions energy: -397.663 where: short stacking energy: -154.882 Base-Backbone interact. energy: 1.969 local terms energy: -200.262734 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -32.717 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: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -742.515054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.515054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.515054 (E_RNA) where: Base-Base interactions energy: -409.214 where: short stacking energy: -160.399 Base-Backbone interact. energy: 3.006 local terms energy: -210.307221 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -44.563 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: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -745.727342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.727342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.727342 (E_RNA) where: Base-Base interactions energy: -411.736 where: short stacking energy: -155.258 Base-Backbone interact. energy: 2.588 local terms energy: -210.579735 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -34.906 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: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -726.751262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.751262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.751262 (E_RNA) where: Base-Base interactions energy: -394.679 where: short stacking energy: -151.814 Base-Backbone interact. energy: 1.834 local terms energy: -207.906295 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -32.668 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: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -736.807104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.807104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.807104 (E_RNA) where: Base-Base interactions energy: -413.768 where: short stacking energy: -151.231 Base-Backbone interact. energy: 3.422 local terms energy: -200.460989 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -39.359 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: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -740.165671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.165671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.165671 (E_RNA) where: Base-Base interactions energy: -409.658 where: short stacking energy: -157.000 Base-Backbone interact. energy: 1.318 local terms energy: -205.825800 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -32.605 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: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -719.674808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.674808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.674808 (E_RNA) where: Base-Base interactions energy: -393.339 where: short stacking energy: -151.605 Base-Backbone interact. energy: 6.694 local terms energy: -207.029768 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -34.275 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: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -733.563036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.563036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.563036 (E_RNA) where: Base-Base interactions energy: -402.391 where: short stacking energy: -147.288 Base-Backbone interact. energy: 1.781 local terms energy: -206.952824 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -35.101 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: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -730.500610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.500610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.500610 (E_RNA) where: Base-Base interactions energy: -406.782 where: short stacking energy: -148.275 Base-Backbone interact. energy: 1.683 local terms energy: -199.401263 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -40.071 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: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -726.519301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.519301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.319301 (E_RNA) where: Base-Base interactions energy: -405.214 where: short stacking energy: -152.427 Base-Backbone interact. energy: 3.858 local terms energy: -200.963931 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -717.378199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.378199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.178199 (E_RNA) where: Base-Base interactions energy: -405.712 where: short stacking energy: -146.779 Base-Backbone interact. energy: 7.594 local terms energy: -195.060531 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -741.005410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.005410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.005410 (E_RNA) where: Base-Base interactions energy: -414.091 where: short stacking energy: -162.332 Base-Backbone interact. energy: 1.826 local terms energy: -202.740555 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -26.781 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: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -730.601650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.601650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.601650 (E_RNA) where: Base-Base interactions energy: -401.613 where: short stacking energy: -151.458 Base-Backbone interact. energy: 3.887 local terms energy: -206.875569 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -42.833 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: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -744.986176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.986176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.986176 (E_RNA) where: Base-Base interactions energy: -407.468 where: short stacking energy: -160.318 Base-Backbone interact. energy: 1.212 local terms energy: -212.730333 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -46.104 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: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -739.490428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.490428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.490428 (E_RNA) where: Base-Base interactions energy: -414.585 where: short stacking energy: -149.432 Base-Backbone interact. energy: 7.488 local terms energy: -206.393150 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -41.435 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: 115 Temperature: 1.100000 Total energy: -731.235540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.235540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.235540 (E_RNA) where: Base-Base interactions energy: -399.764 where: short stacking energy: -154.465 Base-Backbone interact. energy: 2.089 local terms energy: -207.560546 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -45.330 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: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -741.786377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.786377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.786377 (E_RNA) where: Base-Base interactions energy: -415.938 where: short stacking energy: -157.103 Base-Backbone interact. energy: 1.813 local terms energy: -201.661327 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -32.388 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: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -720.789270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.789270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.789270 (E_RNA) where: Base-Base interactions energy: -393.177 where: short stacking energy: -156.905 Base-Backbone interact. energy: 2.034 local terms energy: -203.645614 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -31.559 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: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -723.356809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.356809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.356809 (E_RNA) where: Base-Base interactions energy: -401.418 where: short stacking energy: -155.463 Base-Backbone interact. energy: 3.907 local terms energy: -199.845274 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -43.007 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: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -735.190836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.190836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.190836 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -162.625 Base-Backbone interact. energy: 1.767 local terms energy: -197.927382 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -26.603 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: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -715.509050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.509050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509050 (E_RNA) where: Base-Base interactions energy: -395.248 where: short stacking energy: -148.621 Base-Backbone interact. energy: 1.206 local terms energy: -195.467756 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -40.006 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: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -745.985643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.985643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.985643 (E_RNA) where: Base-Base interactions energy: -416.171 where: short stacking energy: -156.731 Base-Backbone interact. energy: 1.812 local terms energy: -205.626718 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -32.548 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: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -731.358724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.358724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.358724 (E_RNA) where: Base-Base interactions energy: -402.878 where: short stacking energy: -155.146 Base-Backbone interact. energy: 1.954 local terms energy: -204.435246 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -41.434 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: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -742.107514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.107514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.107514 (E_RNA) where: Base-Base interactions energy: -413.023 where: short stacking energy: -163.237 Base-Backbone interact. energy: 4.634 local terms energy: -207.718383 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -35.010 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: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -742.127263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.127263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.127263 (E_RNA) where: Base-Base interactions energy: -407.092 where: short stacking energy: -156.416 Base-Backbone interact. energy: 3.474 local terms energy: -212.509181 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -46.043 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: 116 Temperature: 1.100000 Total energy: -738.964161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.964161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.964161 (E_RNA) where: Base-Base interactions energy: -409.611 where: short stacking energy: -150.318 Base-Backbone interact. energy: 2.559 local terms energy: -205.911842 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -30.866 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: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -729.474619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.474619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.474619 (E_RNA) where: Base-Base interactions energy: -407.812 where: short stacking energy: -157.073 Base-Backbone interact. energy: 2.662 local terms energy: -198.324548 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -29.066 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: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -724.795297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.795297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.795297 (E_RNA) where: Base-Base interactions energy: -398.432 where: short stacking energy: -150.871 Base-Backbone interact. energy: 1.737 local terms energy: -202.099921 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -43.051 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -721.931883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.931883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.931883 (E_RNA) where: Base-Base interactions energy: -392.340 where: short stacking energy: -147.723 Base-Backbone interact. energy: 2.593 local terms energy: -206.184554 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -33.691 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: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -722.365816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.365816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.365816 (E_RNA) where: Base-Base interactions energy: -402.103 where: short stacking energy: -157.096 Base-Backbone interact. energy: 4.049 local terms energy: -198.312116 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -40.810 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: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -726.572630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.572630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.572630 (E_RNA) where: Base-Base interactions energy: -404.993 where: short stacking energy: -145.767 Base-Backbone interact. energy: 3.332 local terms energy: -198.911277 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -40.323 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: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -749.335506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.335506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.335506 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -152.359 Base-Backbone interact. energy: 3.239 local terms energy: -210.013091 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -33.761 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: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -745.828658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.828658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.828658 (E_RNA) where: Base-Base interactions energy: -413.919 where: short stacking energy: -165.389 Base-Backbone interact. energy: 1.055 local terms energy: -206.964198 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -33.322 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: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -728.998644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.998644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.998644 (E_RNA) where: Base-Base interactions energy: -397.984 where: short stacking energy: -157.842 Base-Backbone interact. energy: 2.322 local terms energy: -207.336501 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -31.936 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: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -753.156009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.156009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.156009 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -156.639 Base-Backbone interact. energy: 3.715 local terms energy: -212.738918 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -33.951 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: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -742.338123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.338123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.338123 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -151.157 Base-Backbone interact. energy: 7.861 local terms energy: -209.727219 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -30.191 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: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -740.254867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.254867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.254867 (E_RNA) where: Base-Base interactions energy: -416.560 where: short stacking energy: -155.541 Base-Backbone interact. energy: 4.663 local terms energy: -202.357679 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -31.325 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: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -735.243376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.243376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.243376 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -156.501 Base-Backbone interact. energy: 1.648 local terms energy: -205.893796 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -29.815 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: 117 Temperature: 1.250000 Total energy: -729.523716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.523716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.523716 (E_RNA) where: Base-Base interactions energy: -397.887 where: short stacking energy: -153.932 Base-Backbone interact. energy: 0.707 local terms energy: -206.342879 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -41.615 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: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -719.049713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.049713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.049713 (E_RNA) where: Base-Base interactions energy: -393.928 where: short stacking energy: -150.439 Base-Backbone interact. energy: 1.694 local terms energy: -200.815816 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -40.020 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: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -720.142186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.142186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.142186 (E_RNA) where: Base-Base interactions energy: -394.869 where: short stacking energy: -153.211 Base-Backbone interact. energy: 1.876 local terms energy: -201.149379 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -42.674 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: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -743.859721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.859721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.859721 (E_RNA) where: Base-Base interactions energy: -416.501 where: short stacking energy: -162.741 Base-Backbone interact. energy: 2.142 local terms energy: -203.500750 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -30.042 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: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -742.818676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.818676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.818676 (E_RNA) where: Base-Base interactions energy: -410.724 where: short stacking energy: -159.160 Base-Backbone interact. energy: 1.945 local terms energy: -208.039207 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -44.946 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: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -745.487976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.487976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.487976 (E_RNA) where: Base-Base interactions energy: -412.645 where: short stacking energy: -155.192 Base-Backbone interact. energy: 1.212 local terms energy: -208.055487 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -42.805 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: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -733.919215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.919215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.919215 (E_RNA) where: Base-Base interactions energy: -411.259 where: short stacking energy: -163.673 Base-Backbone interact. energy: 3.959 local terms energy: -200.619691 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -29.231 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: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -730.217918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.217918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.217918 (E_RNA) where: Base-Base interactions energy: -400.924 where: short stacking energy: -154.409 Base-Backbone interact. energy: 1.927 local terms energy: -205.221041 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -45.576 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: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -739.429951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.429951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.429951 (E_RNA) where: Base-Base interactions energy: -403.504 where: short stacking energy: -156.594 Base-Backbone interact. energy: 1.382 local terms energy: -211.308761 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -34.522 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: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -728.964967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.964967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.964967 (E_RNA) where: Base-Base interactions energy: -397.566 where: short stacking energy: -156.497 Base-Backbone interact. energy: 2.618 local terms energy: -208.017763 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -32.839 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: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -741.640524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.640524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.640524 (E_RNA) where: Base-Base interactions energy: -410.274 where: short stacking energy: -153.570 Base-Backbone interact. energy: 3.217 local terms energy: -208.583520 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -33.434 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: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -721.778607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.778607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.778607 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -153.967 Base-Backbone interact. energy: 2.278 local terms energy: -202.606542 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -42.057 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -715.938691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.938691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.938691 (E_RNA) where: Base-Base interactions energy: -390.088 where: short stacking energy: -149.542 Base-Backbone interact. energy: 4.551 local terms energy: -204.402267 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -33.025 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: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -746.668831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.668831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.668831 (E_RNA) where: Base-Base interactions energy: -411.743 where: short stacking energy: -161.453 Base-Backbone interact. energy: 0.874 local terms energy: -209.799900 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -45.715 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: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -751.172890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.172890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.172890 (E_RNA) where: Base-Base interactions energy: -420.448 where: short stacking energy: -156.253 Base-Backbone interact. energy: 2.383 local terms energy: -207.108120 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -45.243 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: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -748.686069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.686069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.686069 (E_RNA) where: Base-Base interactions energy: -418.807 where: short stacking energy: -153.107 Base-Backbone interact. energy: 3.527 local terms energy: -207.406143 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -41.469 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: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -740.810153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.810153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.810153 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -162.481 Base-Backbone interact. energy: 0.477 local terms energy: -202.955648 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -46.158 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: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -728.130943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.130943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.130943 (E_RNA) where: Base-Base interactions energy: -401.931 where: short stacking energy: -150.762 Base-Backbone interact. energy: 2.991 local terms energy: -203.191532 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -33.085 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: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -734.507124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.507124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.507124 (E_RNA) where: Base-Base interactions energy: -402.071 where: short stacking energy: -164.277 Base-Backbone interact. energy: 1.847 local terms energy: -208.283018 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -32.161 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: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -735.289668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.289668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.289668 (E_RNA) where: Base-Base interactions energy: -407.961 where: short stacking energy: -161.259 Base-Backbone interact. energy: 2.258 local terms energy: -203.586642 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -31.287 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: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -728.867857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.867857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.867857 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -146.978 Base-Backbone interact. energy: 2.738 local terms energy: -203.384425 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -39.079 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: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -722.470137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.470137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.470137 (E_RNA) where: Base-Base interactions energy: -396.330 where: short stacking energy: -153.449 Base-Backbone interact. energy: 2.823 local terms energy: -202.963608 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -31.506 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: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -719.343033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.343033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343033 (E_RNA) where: Base-Base interactions energy: -391.703 where: short stacking energy: -142.960 Base-Backbone interact. energy: 1.782 local terms energy: -203.422055 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -40.295 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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -748.732365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.732365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.732365 (E_RNA) where: Base-Base interactions energy: -421.686 where: short stacking energy: -158.731 Base-Backbone interact. energy: 1.918 local terms energy: -202.964624 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -43.404 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: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -746.526061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.526061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.526061 (E_RNA) where: Base-Base interactions energy: -411.222 where: short stacking energy: -158.874 Base-Backbone interact. energy: 2.041 local terms energy: -211.345176 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -34.637 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: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -750.233572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.233572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.233572 (E_RNA) where: Base-Base interactions energy: -413.834 where: short stacking energy: -155.223 Base-Backbone interact. energy: 1.533 local terms energy: -211.932947 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -34.861 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: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -724.409694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.409694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.409694 (E_RNA) where: Base-Base interactions energy: -396.229 where: short stacking energy: -155.061 Base-Backbone interact. energy: 4.252 local terms energy: -206.432388 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -42.399 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: 120 Temperature: 1.100000 Total energy: -729.315098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.315098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.315098 (E_RNA) where: Base-Base interactions energy: -394.342 where: short stacking energy: -153.634 Base-Backbone interact. energy: 2.794 local terms energy: -211.766325 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -46.192 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: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -728.943380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.943380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.743380 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -152.578 Base-Backbone interact. energy: 4.341 local terms energy: -211.017767 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -729.010245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.010245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.010245 (E_RNA) where: Base-Base interactions energy: -407.337 where: short stacking energy: -159.595 Base-Backbone interact. energy: 2.193 local terms energy: -197.866419 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -31.326 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: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -726.842556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.842556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.842556 (E_RNA) where: Base-Base interactions energy: -400.174 where: short stacking energy: -157.836 Base-Backbone interact. energy: 3.502 local terms energy: -204.170457 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -31.096 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: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -724.357078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.357078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.357078 (E_RNA) where: Base-Base interactions energy: -397.908 where: short stacking energy: -148.936 Base-Backbone interact. energy: 2.058 local terms energy: -202.507096 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -44.572 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: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -718.577896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.577896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.377896 (E_RNA) where: Base-Base interactions energy: -396.770 where: short stacking energy: -150.355 Base-Backbone interact. energy: 2.963 local terms energy: -200.570953 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -752.599371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.599371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.599371 (E_RNA) where: Base-Base interactions energy: -420.765 where: short stacking energy: -158.231 Base-Backbone interact. energy: 3.011 local terms energy: -208.845636 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -31.275 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: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -752.756898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.756898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.756898 (E_RNA) where: Base-Base interactions energy: -421.947 where: short stacking energy: -153.029 Base-Backbone interact. energy: 1.517 local terms energy: -206.327529 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -42.458 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: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -744.716952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.716952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.716952 (E_RNA) where: Base-Base interactions energy: -407.502 where: short stacking energy: -161.058 Base-Backbone interact. energy: 2.080 local terms energy: -213.295629 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -45.866 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: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -734.218813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.218813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.218813 (E_RNA) where: Base-Base interactions energy: -401.383 where: short stacking energy: -160.364 Base-Backbone interact. energy: 1.714 local terms energy: -208.549854 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -35.209 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: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -734.440579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.440579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.440579 (E_RNA) where: Base-Base interactions energy: -402.930 where: short stacking energy: -152.277 Base-Backbone interact. energy: 2.086 local terms energy: -207.596544 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -40.256 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: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -730.083323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.083323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.083323 (E_RNA) where: Base-Base interactions energy: -403.038 where: short stacking energy: -157.565 Base-Backbone interact. energy: 4.637 local terms energy: -205.682540 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -33.307 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: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -738.751014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.751014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.751014 (E_RNA) where: Base-Base interactions energy: -407.672 where: short stacking energy: -158.256 Base-Backbone interact. energy: 2.515 local terms energy: -207.594151 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -34.720 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: 121 Temperature: 1.250000 Total energy: -732.957543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.957543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.957543 (E_RNA) where: Base-Base interactions energy: -406.793 where: short stacking energy: -161.322 Base-Backbone interact. energy: 7.845 local terms energy: -208.009019 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -43.404 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: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -725.286275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.286275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.286275 (E_RNA) where: Base-Base interactions energy: -396.861 where: short stacking energy: -155.485 Base-Backbone interact. energy: 3.820 local terms energy: -206.245176 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -43.343 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: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -714.819550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.819550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.819550 (E_RNA) where: Base-Base interactions energy: -392.766 where: short stacking energy: -149.124 Base-Backbone interact. energy: 8.031 local terms energy: -204.084756 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -43.003 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: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -746.023647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.023647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.023647 (E_RNA) where: Base-Base interactions energy: -414.520 where: short stacking energy: -154.596 Base-Backbone interact. energy: 1.953 local terms energy: -207.456782 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -42.188 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: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -747.919725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.919725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.919725 (E_RNA) where: Base-Base interactions energy: -421.242 where: short stacking energy: -153.847 Base-Backbone interact. energy: 2.215 local terms energy: -202.892832 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -43.211 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: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -743.393151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.393151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.393151 (E_RNA) where: Base-Base interactions energy: -411.217 where: short stacking energy: -156.474 Base-Backbone interact. energy: 1.099 local terms energy: -207.275535 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -45.159 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: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -733.920454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.920454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.920454 (E_RNA) where: Base-Base interactions energy: -403.362 where: short stacking energy: -160.161 Base-Backbone interact. energy: 2.546 local terms energy: -207.104361 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -32.685 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: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -731.283323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.283323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.283323 (E_RNA) where: Base-Base interactions energy: -409.534 where: short stacking energy: -156.796 Base-Backbone interact. energy: 2.933 local terms energy: -198.681998 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -31.414 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: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -741.585697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.585697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.585697 (E_RNA) where: Base-Base interactions energy: -408.410 where: short stacking energy: -155.651 Base-Backbone interact. energy: 1.757 local terms energy: -208.932815 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -44.186 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: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -732.360016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.360016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.360016 (E_RNA) where: Base-Base interactions energy: -405.930 where: short stacking energy: -150.600 Base-Backbone interact. energy: 1.863 local terms energy: -202.293208 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -41.722 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: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -722.347240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.347240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.347240 (E_RNA) where: Base-Base interactions energy: -392.753 where: short stacking energy: -153.699 Base-Backbone interact. energy: 3.994 local terms energy: -207.588750 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -44.078 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: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -731.945472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.945472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.945472 (E_RNA) where: Base-Base interactions energy: -409.935 where: short stacking energy: -160.392 Base-Backbone interact. energy: 4.238 local terms energy: -200.248478 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -30.106 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: 122 Temperature: 1.350000 Total energy: -728.286272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.286272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.286272 (E_RNA) where: Base-Base interactions energy: -402.003 where: short stacking energy: -157.027 Base-Backbone interact. energy: 2.950 local terms energy: -203.233391 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -44.033 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: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -755.482999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.482999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.482999 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -151.517 Base-Backbone interact. energy: 1.442 local terms energy: -207.411857 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -42.675 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: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -745.476762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.476762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.476762 (E_RNA) where: Base-Base interactions energy: -411.904 where: short stacking energy: -159.406 Base-Backbone interact. energy: 1.987 local terms energy: -209.559791 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -44.794 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: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -743.343176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.343176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.343176 (E_RNA) where: Base-Base interactions energy: -406.256 where: short stacking energy: -161.755 Base-Backbone interact. energy: 2.020 local terms energy: -213.106509 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: -126.000 (S_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: -736.900913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.900913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.900913 (E_RNA) where: Base-Base interactions energy: -407.532 where: short stacking energy: -156.979 Base-Backbone interact. energy: 4.711 local terms energy: -208.080167 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -45.017 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: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -729.894868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.894868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.894868 (E_RNA) where: Base-Base interactions energy: -400.180 where: short stacking energy: -150.175 Base-Backbone interact. energy: 0.823 local terms energy: -204.538241 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -32.791 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: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -730.360042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.360042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.360042 (E_RNA) where: Base-Base interactions energy: -402.235 where: short stacking energy: -158.314 Base-Backbone interact. energy: 1.560 local terms energy: -203.685760 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -43.164 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: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -728.845658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.845658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.845658 (E_RNA) where: Base-Base interactions energy: -398.856 where: short stacking energy: -157.276 Base-Backbone interact. energy: 2.267 local terms energy: -206.256820 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -44.948 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: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -733.756263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.756263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.756263 (E_RNA) where: Base-Base interactions energy: -406.570 where: short stacking energy: -152.669 Base-Backbone interact. energy: 3.018 local terms energy: -204.204254 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -29.541 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: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -717.815276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.815276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.815276 (E_RNA) where: Base-Base interactions energy: -392.699 where: short stacking energy: -154.479 Base-Backbone interact. energy: 5.721 local terms energy: -204.837623 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -44.644 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: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -722.906581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.906581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.906581 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -153.927 Base-Backbone interact. energy: 3.214 local terms energy: -203.633126 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -31.340 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: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -753.674912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.674912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.674912 (E_RNA) where: Base-Base interactions energy: -426.684 where: short stacking energy: -159.420 Base-Backbone interact. energy: 0.920 local terms energy: -201.910868 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -32.305 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: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -748.237073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.237073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.237073 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -157.694 Base-Backbone interact. energy: 1.936 local terms energy: -210.174185 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -44.782 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: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -747.584985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.584985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.584985 (E_RNA) where: Base-Base interactions energy: -414.583 where: short stacking energy: -165.381 Base-Backbone interact. energy: 1.985 local terms energy: -208.987268 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -31.039 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: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -741.271630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.271630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.271630 (E_RNA) where: Base-Base interactions energy: -410.985 where: short stacking energy: -159.284 Base-Backbone interact. energy: 3.474 local terms energy: -207.760763 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -33.535 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: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -740.645616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.645616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.645616 (E_RNA) where: Base-Base interactions energy: -410.697 where: short stacking energy: -159.941 Base-Backbone interact. energy: 0.765 local terms energy: -204.713330 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -32.049 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: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -725.473804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.473804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.473804 (E_RNA) where: Base-Base interactions energy: -399.095 where: short stacking energy: -154.748 Base-Backbone interact. energy: 4.223 local terms energy: -204.601035 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -32.019 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: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -733.374823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.374823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.374823 (E_RNA) where: Base-Base interactions energy: -409.717 where: short stacking energy: -155.961 Base-Backbone interact. energy: 1.963 local terms energy: -199.621716 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -31.810 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: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -715.746909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.746909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.746909 (E_RNA) where: Base-Base interactions energy: -391.373 where: short stacking energy: -145.345 Base-Backbone interact. energy: 1.770 local terms energy: -200.144104 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -39.457 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: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -721.163723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.163723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.163723 (E_RNA) where: Base-Base interactions energy: -393.971 where: short stacking energy: -151.535 Base-Backbone interact. energy: 1.410 local terms energy: -202.603121 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -33.048 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: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -719.970967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.970967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.770967 (E_RNA) where: Base-Base interactions energy: -399.861 where: short stacking energy: -158.835 Base-Backbone interact. energy: 2.595 local terms energy: -198.504438 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -750.303336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.303336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.303336 (E_RNA) where: Base-Base interactions energy: -421.708 where: short stacking energy: -159.779 Base-Backbone interact. energy: 1.535 local terms energy: -204.130812 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -32.136 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: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -744.001965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.001965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.001965 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -160.045 Base-Backbone interact. energy: 1.624 local terms energy: -206.120954 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -737.111134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.111134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.111134 (E_RNA) where: Base-Base interactions energy: -408.505 where: short stacking energy: -160.180 Base-Backbone interact. energy: 3.673 local terms energy: -206.279774 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -45.965 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: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -743.241473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.241473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.241473 (E_RNA) where: Base-Base interactions energy: -414.542 where: short stacking energy: -161.386 Base-Backbone interact. energy: 3.267 local terms energy: -205.967106 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -45.736 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: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -742.329463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.329463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.329463 (E_RNA) where: Base-Base interactions energy: -411.039 where: short stacking energy: -156.401 Base-Backbone interact. energy: 0.025 local terms energy: -205.315319 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -30.586 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: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -724.626480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.626480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.626480 (E_RNA) where: Base-Base interactions energy: -401.551 where: short stacking energy: -159.659 Base-Backbone interact. energy: 2.319 local terms energy: -199.394532 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -30.588 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: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -741.531522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.531522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.531522 (E_RNA) where: Base-Base interactions energy: -415.554 where: short stacking energy: -157.009 Base-Backbone interact. energy: 1.832 local terms energy: -201.809616 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -31.313 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: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -724.244137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.244137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.244137 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -148.985 Base-Backbone interact. energy: 1.796 local terms energy: -210.237105 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -42.416 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: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -720.726259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.726259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.526259 (E_RNA) where: Base-Base interactions energy: -394.500 where: short stacking energy: -156.715 Base-Backbone interact. energy: 1.977 local terms energy: -204.002919 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -723.278416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.278416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.278416 (E_RNA) where: Base-Base interactions energy: -397.916 where: short stacking energy: -153.237 Base-Backbone interact. energy: 2.367 local terms energy: -201.729754 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -32.998 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: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -739.889059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.889059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.889059 (E_RNA) where: Base-Base interactions energy: -409.502 where: short stacking energy: -154.231 Base-Backbone interact. energy: 3.144 local terms energy: -207.530495 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -43.068 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: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -752.908370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.908370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.908370 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -159.040 Base-Backbone interact. energy: 1.909 local terms energy: -205.849856 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -32.684 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: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -743.928708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.928708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.928708 (E_RNA) where: Base-Base interactions energy: -408.601 where: short stacking energy: -160.942 Base-Backbone interact. energy: 1.510 local terms energy: -210.837314 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -32.932 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: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -742.396207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.396207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.396207 (E_RNA) where: Base-Base interactions energy: -408.124 where: short stacking energy: -160.269 Base-Backbone interact. energy: 2.055 local terms energy: -210.327750 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -46.328 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: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -740.329507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.329507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.329507 (E_RNA) where: Base-Base interactions energy: -412.625 where: short stacking energy: -157.489 Base-Backbone interact. energy: 1.948 local terms energy: -203.652336 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -30.022 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: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -740.199398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.199398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.199398 (E_RNA) where: Base-Base interactions energy: -408.145 where: short stacking energy: -156.619 Base-Backbone interact. energy: 2.344 local terms energy: -208.399132 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -43.028 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: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -729.665815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.665815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.665815 (E_RNA) where: Base-Base interactions energy: -393.361 where: short stacking energy: -152.044 Base-Backbone interact. energy: 1.577 local terms energy: -211.882160 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -34.767 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: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -723.901264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.901264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.901264 (E_RNA) where: Base-Base interactions energy: -397.625 where: short stacking energy: -158.224 Base-Backbone interact. energy: 3.003 local terms energy: -203.279907 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -30.131 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: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -718.790342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.790342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790342 (E_RNA) where: Base-Base interactions energy: -392.145 where: short stacking energy: -151.300 Base-Backbone interact. energy: 1.810 local terms energy: -202.455994 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -44.828 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: 126 Temperature: 1.350000 Total energy: -722.149057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.149057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.149057 (E_RNA) where: Base-Base interactions energy: -394.857 where: short stacking energy: -153.215 Base-Backbone interact. energy: 2.574 local terms energy: -203.866716 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -29.828 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: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -736.374165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.374165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.374165 (E_RNA) where: Base-Base interactions energy: -403.747 where: short stacking energy: -161.186 Base-Backbone interact. energy: 2.749 local terms energy: -209.375382 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -34.407 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: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -745.028057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.028057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.028057 (E_RNA) where: Base-Base interactions energy: -421.367 where: short stacking energy: -156.215 Base-Backbone interact. energy: 8.930 local terms energy: -206.590810 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -30.676 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: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -749.694589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.694589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.694589 (E_RNA) where: Base-Base interactions energy: -416.576 where: short stacking energy: -157.316 Base-Backbone interact. energy: 1.930 local terms energy: -209.048768 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -32.380 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -734.690383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.690383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.690383 (E_RNA) where: Base-Base interactions energy: -404.770 where: short stacking energy: -150.626 Base-Backbone interact. energy: 2.702 local terms energy: -206.622766 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -31.277 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: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -739.148821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.148821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.148821 (E_RNA) where: Base-Base interactions energy: -408.583 where: short stacking energy: -158.325 Base-Backbone interact. energy: 2.024 local terms energy: -206.589811 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -45.172 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: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -722.510478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.510478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.510478 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -158.775 Base-Backbone interact. energy: 5.459 local terms energy: -198.473040 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -28.098 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: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -727.095691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.095691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.095691 (E_RNA) where: Base-Base interactions energy: -406.815 where: short stacking energy: -153.791 Base-Backbone interact. energy: 3.087 local terms energy: -197.367190 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -41.340 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: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -727.515232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.515232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.515232 (E_RNA) where: Base-Base interactions energy: -403.984 where: short stacking energy: -153.813 Base-Backbone interact. energy: 1.929 local terms energy: -199.460152 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -32.627 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: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -715.123710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.123710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.923710 (E_RNA) where: Base-Base interactions energy: -389.676 where: short stacking energy: -149.807 Base-Backbone interact. energy: 3.480 local terms energy: -204.727694 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -717.006110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.006110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.006110 (E_RNA) where: Base-Base interactions energy: -402.475 where: short stacking energy: -152.642 Base-Backbone interact. energy: 2.423 local terms energy: -190.953921 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -30.418 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -750.034228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.034228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.034228 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -157.755 Base-Backbone interact. energy: 7.733 local terms energy: -209.994095 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -33.563 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: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -744.815180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.815180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.815180 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -158.655 Base-Backbone interact. energy: 1.985 local terms energy: -204.646375 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -30.636 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: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -750.693346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.693346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.693346 (E_RNA) where: Base-Base interactions energy: -422.331 where: short stacking energy: -154.336 Base-Backbone interact. energy: 3.445 local terms energy: -205.807038 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -43.043 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: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -736.971427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.971427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.971427 (E_RNA) where: Base-Base interactions energy: -408.360 where: short stacking energy: -159.007 Base-Backbone interact. energy: 2.775 local terms energy: -205.386821 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -32.028 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: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -729.622396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.622396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.622396 (E_RNA) where: Base-Base interactions energy: -398.337 where: short stacking energy: -150.823 Base-Backbone interact. energy: 2.430 local terms energy: -207.714825 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -32.614 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: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -740.651106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.651106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.651106 (E_RNA) where: Base-Base interactions energy: -406.824 where: short stacking energy: -160.151 Base-Backbone interact. energy: 1.178 local terms energy: -209.004371 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -44.706 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: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -734.798568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.798568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.798568 (E_RNA) where: Base-Base interactions energy: -409.379 where: short stacking energy: -160.329 Base-Backbone interact. energy: 2.470 local terms energy: -201.888968 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -30.775 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: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -723.217197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.217197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.217197 (E_RNA) where: Base-Base interactions energy: -401.436 where: short stacking energy: -160.540 Base-Backbone interact. energy: 2.078 local terms energy: -197.859724 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -43.681 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: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -727.063536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.063536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063536 (E_RNA) where: Base-Base interactions energy: -406.481 where: short stacking energy: -157.633 Base-Backbone interact. energy: 4.511 local terms energy: -199.093747 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -43.011 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: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -719.794934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.794934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.794934 (E_RNA) where: Base-Base interactions energy: -394.187 where: short stacking energy: -151.103 Base-Backbone interact. energy: 1.951 local terms energy: -201.559283 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -42.756 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: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -742.567204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.567204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.567204 (E_RNA) where: Base-Base interactions energy: -416.234 where: short stacking energy: -161.815 Base-Backbone interact. energy: 7.594 local terms energy: -207.927163 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -31.892 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: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -751.348966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.348966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.348966 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -158.604 Base-Backbone interact. energy: 2.268 local terms energy: -206.937569 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -33.522 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: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -742.884240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.884240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.884240 (E_RNA) where: Base-Base interactions energy: -409.029 where: short stacking energy: -156.603 Base-Backbone interact. energy: 1.104 local terms energy: -208.959921 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -44.525 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: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -726.045173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.045173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.045173 (E_RNA) where: Base-Base interactions energy: -406.842 where: short stacking energy: -158.737 Base-Backbone interact. energy: 4.026 local terms energy: -197.229351 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -31.751 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: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -739.532004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.532004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.532004 (E_RNA) where: Base-Base interactions energy: -410.968 where: short stacking energy: -159.442 Base-Backbone interact. energy: 5.640 local terms energy: -208.204421 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -44.983 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: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -741.126509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.126509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.126509 (E_RNA) where: Base-Base interactions energy: -407.455 where: short stacking energy: -154.142 Base-Backbone interact. energy: 1.904 local terms energy: -209.574910 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -34.652 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: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -720.429039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.429039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.429039 (E_RNA) where: Base-Base interactions energy: -400.161 where: short stacking energy: -152.261 Base-Backbone interact. energy: 7.809 local terms energy: -202.076480 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -30.831 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: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -727.848795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.848795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848795 (E_RNA) where: Base-Base interactions energy: -397.208 where: short stacking energy: -152.422 Base-Backbone interact. energy: 0.899 local terms energy: -205.539438 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -41.714 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: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -718.200689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.200689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.200689 (E_RNA) where: Base-Base interactions energy: -391.414 where: short stacking energy: -147.396 Base-Backbone interact. energy: 7.288 local terms energy: -208.075371 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -44.946 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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -717.536708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.536708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.536708 (E_RNA) where: Base-Base interactions energy: -393.512 where: short stacking energy: -152.947 Base-Backbone interact. energy: 1.621 local terms energy: -199.645785 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -40.925 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: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -750.834937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.834937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.834937 (E_RNA) where: Base-Base interactions energy: -422.464 where: short stacking energy: -157.732 Base-Backbone interact. energy: 1.620 local terms energy: -203.990777 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -33.049 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: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -737.211349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.211349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.211349 (E_RNA) where: Base-Base interactions energy: -411.273 where: short stacking energy: -159.025 Base-Backbone interact. energy: 2.566 local terms energy: -202.503762 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -46.766 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: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -730.011533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.011533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.011533 (E_RNA) where: Base-Base interactions energy: -407.447 where: short stacking energy: -157.815 Base-Backbone interact. energy: 3.717 local terms energy: -200.281328 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -42.800 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: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -738.504728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.504728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.504728 (E_RNA) where: Base-Base interactions energy: -407.233 where: short stacking energy: -151.908 Base-Backbone interact. energy: 1.855 local terms energy: -207.126841 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -44.298 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: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -737.861215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.861215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.861215 (E_RNA) where: Base-Base interactions energy: -405.123 where: short stacking energy: -158.632 Base-Backbone interact. energy: 2.887 local terms energy: -209.625667 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -45.074 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: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -742.325366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.325366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.325366 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -158.860 Base-Backbone interact. energy: 1.838 local terms energy: -202.319243 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -33.063 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: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -719.846116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.846116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.846116 (E_RNA) where: Base-Base interactions energy: -400.824 where: short stacking energy: -152.036 Base-Backbone interact. energy: 8.559 local terms energy: -201.581125 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -730.213345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.213345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.213345 (E_RNA) where: Base-Base interactions energy: -406.210 where: short stacking energy: -153.172 Base-Backbone interact. energy: 1.926 local terms energy: -199.929213 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -29.806 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: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -714.388638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.388638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.388638 (E_RNA) where: Base-Base interactions energy: -395.027 where: short stacking energy: -152.801 Base-Backbone interact. energy: 3.249 local terms energy: -196.610647 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -43.802 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: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -728.797857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.797857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.797857 (E_RNA) where: Base-Base interactions energy: -403.695 where: short stacking energy: -154.047 Base-Backbone interact. energy: 3.530 local terms energy: -202.632521 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -45.847 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: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -750.051180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.051180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.051180 (E_RNA) where: Base-Base interactions energy: -418.673 where: short stacking energy: -155.806 Base-Backbone interact. energy: 1.463 local terms energy: -206.840377 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -42.015 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: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -734.993623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.993623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.993623 (E_RNA) where: Base-Base interactions energy: -404.571 where: short stacking energy: -162.425 Base-Backbone interact. energy: 1.708 local terms energy: -206.131323 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -34.017 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: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -746.663121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.663121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.663121 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -160.737 Base-Backbone interact. energy: 3.628 local terms energy: -200.369032 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -45.173 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: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -737.075679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.075679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.075679 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -158.302 Base-Backbone interact. energy: 1.855 local terms energy: -201.099087 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -30.503 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: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -741.471068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.471068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.471068 (E_RNA) where: Base-Base interactions energy: -410.817 where: short stacking energy: -158.904 Base-Backbone interact. energy: 1.559 local terms energy: -206.212660 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -46.964 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: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -728.092875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.092875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.092875 (E_RNA) where: Base-Base interactions energy: -396.180 where: short stacking energy: -156.909 Base-Backbone interact. energy: 1.912 local terms energy: -207.824987 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -44.697 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: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -724.870960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.870960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.870960 (E_RNA) where: Base-Base interactions energy: -405.181 where: short stacking energy: -155.389 Base-Backbone interact. energy: 7.658 local terms energy: -201.348164 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -29.162 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: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -718.876019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.876019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.876019 (E_RNA) where: Base-Base interactions energy: -397.775 where: short stacking energy: -155.088 Base-Backbone interact. energy: 1.969 local terms energy: -197.069606 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -30.882 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: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -718.536645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.536645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.536645 (E_RNA) where: Base-Base interactions energy: -393.033 where: short stacking energy: -154.411 Base-Backbone interact. energy: 1.892 local terms energy: -201.396021 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -42.350 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: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -724.227642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.227642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.227642 (E_RNA) where: Base-Base interactions energy: -394.273 where: short stacking energy: -150.848 Base-Backbone interact. energy: 5.313 local terms energy: -209.268177 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -42.542 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: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -736.123983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.123983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.123983 (E_RNA) where: Base-Base interactions energy: -401.032 where: short stacking energy: -161.193 Base-Backbone interact. energy: 1.768 local terms energy: -210.860022 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -43.841 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: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -752.549571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.549571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.549571 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -158.398 Base-Backbone interact. energy: 2.508 local terms energy: -207.318507 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -34.372 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: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -740.525670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.525670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.525670 (E_RNA) where: Base-Base interactions energy: -408.586 where: short stacking energy: -157.920 Base-Backbone interact. energy: 1.730 local terms energy: -207.670161 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -33.125 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: 132 Temperature: 1.050000 Total energy: -728.375305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.375305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.375305 (E_RNA) where: Base-Base interactions energy: -397.459 where: short stacking energy: -154.015 Base-Backbone interact. energy: 3.382 local terms energy: -208.299078 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -40.385 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: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -731.997135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.997135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.997135 (E_RNA) where: Base-Base interactions energy: -402.995 where: short stacking energy: -160.601 Base-Backbone interact. energy: 1.116 local terms energy: -204.118033 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -33.181 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: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -730.435722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.435722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.435722 (E_RNA) where: Base-Base interactions energy: -403.325 where: short stacking energy: -158.220 Base-Backbone interact. energy: 1.870 local terms energy: -202.980777 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -45.553 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: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -727.638117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.638117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.638117 (E_RNA) where: Base-Base interactions energy: -399.470 where: short stacking energy: -152.988 Base-Backbone interact. energy: 1.718 local terms energy: -203.886087 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -32.697 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -716.307754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.307754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.307754 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -151.399 Base-Backbone interact. energy: 7.860 local terms energy: -206.153903 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -42.908 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: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -720.565668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.565668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.565668 (E_RNA) where: Base-Base interactions energy: -393.762 where: short stacking energy: -153.263 Base-Backbone interact. energy: 2.475 local terms energy: -203.278686 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -28.395 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: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -716.308426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.308426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.308426 (E_RNA) where: Base-Base interactions energy: -389.927 where: short stacking energy: -149.267 Base-Backbone interact. energy: 1.964 local terms energy: -202.345436 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -44.097 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: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -731.795127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.795127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.795127 (E_RNA) where: Base-Base interactions energy: -399.173 where: short stacking energy: -156.628 Base-Backbone interact. energy: 1.443 local terms energy: -208.064753 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -45.040 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: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -751.565055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.565055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.565055 (E_RNA) where: Base-Base interactions energy: -423.428 where: short stacking energy: -154.082 Base-Backbone interact. energy: 3.359 local terms energy: -205.496109 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -42.300 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: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -744.527478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.527478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.527478 (E_RNA) where: Base-Base interactions energy: -411.263 where: short stacking energy: -157.845 Base-Backbone interact. energy: 1.930 local terms energy: -209.194640 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -34.326 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: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -735.022843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.022843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.022843 (E_RNA) where: Base-Base interactions energy: -409.146 where: short stacking energy: -156.214 Base-Backbone interact. energy: 1.415 local terms energy: -201.292621 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -45.140 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: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -730.569836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.569836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.569836 (E_RNA) where: Base-Base interactions energy: -404.089 where: short stacking energy: -156.509 Base-Backbone interact. energy: 2.938 local terms energy: -203.418712 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -42.690 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: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -733.276537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.276537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.276537 (E_RNA) where: Base-Base interactions energy: -405.468 where: short stacking energy: -153.955 Base-Backbone interact. energy: 3.850 local terms energy: -205.658788 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -43.035 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: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -727.610174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.610174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.610174 (E_RNA) where: Base-Base interactions energy: -403.964 where: short stacking energy: -149.367 Base-Backbone interact. energy: 1.793 local terms energy: -199.438990 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -31.689 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: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -715.861284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.861284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.861284 (E_RNA) where: Base-Base interactions energy: -397.288 where: short stacking energy: -153.289 Base-Backbone interact. energy: 5.290 local terms energy: -197.862711 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -30.463 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: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -729.984735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.984735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.984735 (E_RNA) where: Base-Base interactions energy: -408.442 where: short stacking energy: -153.862 Base-Backbone interact. energy: 4.342 local terms energy: -199.885073 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -42.839 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: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -732.949354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.949354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.949354 (E_RNA) where: Base-Base interactions energy: -402.504 where: short stacking energy: -157.199 Base-Backbone interact. energy: 1.865 local terms energy: -206.310329 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -45.728 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: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -749.314430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.314430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.314430 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -149.594 Base-Backbone interact. energy: 1.791 local terms energy: -203.376381 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -40.833 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: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -728.375782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.375782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.375782 (E_RNA) where: Base-Base interactions energy: -399.892 where: short stacking energy: -159.515 Base-Backbone interact. energy: 3.059 local terms energy: -205.542841 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -42.725 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: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -734.076375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.076375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.076375 (E_RNA) where: Base-Base interactions energy: -403.506 where: short stacking energy: -158.797 Base-Backbone interact. energy: 1.865 local terms energy: -206.435710 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -32.455 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: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -740.006094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.006094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.006094 (E_RNA) where: Base-Base interactions energy: -405.913 where: short stacking energy: -160.958 Base-Backbone interact. energy: 1.925 local terms energy: -210.017784 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -34.957 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: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -729.203626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.203626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203626 (E_RNA) where: Base-Base interactions energy: -400.154 where: short stacking energy: -157.971 Base-Backbone interact. energy: 0.884 local terms energy: -203.934018 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -43.796 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: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -742.279541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.279541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.279541 (E_RNA) where: Base-Base interactions energy: -410.369 where: short stacking energy: -161.276 Base-Backbone interact. energy: 2.139 local terms energy: -208.050259 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -43.593 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: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -720.210901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.210901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.210901 (E_RNA) where: Base-Base interactions energy: -395.969 where: short stacking energy: -157.007 Base-Backbone interact. energy: 2.319 local terms energy: -200.561364 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -31.016 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: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -729.494351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.494351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.494351 (E_RNA) where: Base-Base interactions energy: -399.580 where: short stacking energy: -144.034 Base-Backbone interact. energy: 2.280 local terms energy: -206.195090 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -41.701 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: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -730.174195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.174195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.174195 (E_RNA) where: Base-Base interactions energy: -405.607 where: short stacking energy: -154.636 Base-Backbone interact. energy: 1.873 local terms energy: -200.440083 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -31.094 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: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -730.566118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.566118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.566118 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -151.749 Base-Backbone interact. energy: 1.889 local terms energy: -194.703302 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -43.108 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: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -749.719129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.719129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.719129 (E_RNA) where: Base-Base interactions energy: -417.540 where: short stacking energy: -151.225 Base-Backbone interact. energy: 2.300 local terms energy: -208.479021 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -32.645 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: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -747.361002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.361002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.361002 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -156.607 Base-Backbone interact. energy: 2.955 local terms energy: -209.382590 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -34.081 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: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -734.447542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.447542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.447542 (E_RNA) where: Base-Base interactions energy: -406.665 where: short stacking energy: -163.751 Base-Backbone interact. energy: 2.128 local terms energy: -203.910781 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -34.165 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: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -736.002860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.002860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.002860 (E_RNA) where: Base-Base interactions energy: -404.402 where: short stacking energy: -157.209 Base-Backbone interact. energy: 0.879 local terms energy: -206.479473 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -45.760 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: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -734.451281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.451281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.451281 (E_RNA) where: Base-Base interactions energy: -403.913 where: short stacking energy: -155.143 Base-Backbone interact. energy: 1.334 local terms energy: -205.872409 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -44.901 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: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -733.209728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.209728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.209728 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -154.755 Base-Backbone interact. energy: 3.627 local terms energy: -199.997133 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -32.452 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: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -731.008941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.008941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.008941 (E_RNA) where: Base-Base interactions energy: -405.471 where: short stacking energy: -161.174 Base-Backbone interact. energy: 1.995 local terms energy: -201.533392 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -30.522 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: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -728.533043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.533043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.533043 (E_RNA) where: Base-Base interactions energy: -401.803 where: short stacking energy: -149.250 Base-Backbone interact. energy: 3.056 local terms energy: -203.785628 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -42.604 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: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -716.520199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.520199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.520199 (E_RNA) where: Base-Base interactions energy: -386.593 where: short stacking energy: -147.498 Base-Backbone interact. energy: 2.154 local terms energy: -206.080289 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -40.401 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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -740.238666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.238666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.238666 (E_RNA) where: Base-Base interactions energy: -409.041 where: short stacking energy: -156.294 Base-Backbone interact. energy: 1.333 local terms energy: -206.530107 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -44.326 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: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -754.138534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.138534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.138534 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -157.491 Base-Backbone interact. energy: 1.699 local terms energy: -211.033052 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -45.304 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: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -744.669611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.669611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.669611 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -159.529 Base-Backbone interact. energy: 1.876 local terms energy: -208.483066 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -45.322 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: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -736.645876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.645876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.645876 (E_RNA) where: Base-Base interactions energy: -409.252 where: short stacking energy: -155.008 Base-Backbone interact. energy: 2.476 local terms energy: -203.870137 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -45.598 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: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -730.350672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.350672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.350672 (E_RNA) where: Base-Base interactions energy: -402.313 where: short stacking energy: -160.369 Base-Backbone interact. energy: 1.694 local terms energy: -203.731528 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -43.772 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: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -727.988984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.988984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988984 (E_RNA) where: Base-Base interactions energy: -394.698 where: short stacking energy: -149.372 Base-Backbone interact. energy: 3.200 local terms energy: -210.490985 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -34.516 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -746.503892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.503892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.503892 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -151.519 Base-Backbone interact. energy: 1.213 local terms energy: -200.876353 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -41.607 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: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -724.625007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.625007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.425007 (E_RNA) where: Base-Base interactions energy: -396.846 where: short stacking energy: -156.328 Base-Backbone interact. energy: 1.988 local terms energy: -205.566957 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -730.429448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.429448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.429448 (E_RNA) where: Base-Base interactions energy: -398.259 where: short stacking energy: -150.619 Base-Backbone interact. energy: 1.765 local terms energy: -207.935413 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -42.522 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: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -720.343182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.343182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.343182 (E_RNA) where: Base-Base interactions energy: -398.674 where: short stacking energy: -156.243 Base-Backbone interact. energy: 2.101 local terms energy: -197.770021 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -30.155 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: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -720.904430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.904430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.904430 (E_RNA) where: Base-Base interactions energy: -396.653 where: short stacking energy: -153.210 Base-Backbone interact. energy: 0.614 local terms energy: -198.865888 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -32.357 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: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -752.330326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.330326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.330326 (E_RNA) where: Base-Base interactions energy: -415.621 where: short stacking energy: -154.098 Base-Backbone interact. energy: 1.491 local terms energy: -212.200873 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -34.350 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: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -740.424534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.424534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.424534 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -154.951 Base-Backbone interact. energy: 8.544 local terms energy: -204.786904 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -33.331 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: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -740.388975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.388975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.388975 (E_RNA) where: Base-Base interactions energy: -409.306 where: short stacking energy: -160.322 Base-Backbone interact. energy: 2.213 local terms energy: -207.295258 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -44.354 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: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -738.309568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.309568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.309568 (E_RNA) where: Base-Base interactions energy: -410.077 where: short stacking energy: -158.401 Base-Backbone interact. energy: 1.794 local terms energy: -204.026285 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -32.934 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: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -746.145055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.145055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.145055 (E_RNA) where: Base-Base interactions energy: -412.162 where: short stacking energy: -153.209 Base-Backbone interact. energy: 1.873 local terms energy: -209.856195 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -34.399 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -727.142617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.142617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.142617 (E_RNA) where: Base-Base interactions energy: -406.500 where: short stacking energy: -153.102 Base-Backbone interact. energy: 2.504 local terms energy: -197.146731 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -43.740 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: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -736.992971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.992971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.992971 (E_RNA) where: Base-Base interactions energy: -416.613 where: short stacking energy: -155.084 Base-Backbone interact. energy: 0.833 local terms energy: -195.212876 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -42.320 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: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -726.739364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.739364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.739364 (E_RNA) where: Base-Base interactions energy: -393.479 where: short stacking energy: -150.507 Base-Backbone interact. energy: 1.892 local terms energy: -209.152915 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -32.286 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: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -724.024338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.024338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.024338 (E_RNA) where: Base-Base interactions energy: -395.822 where: short stacking energy: -148.328 Base-Backbone interact. energy: 3.318 local terms energy: -205.521134 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -32.380 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: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -734.535665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.535665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.535665 (E_RNA) where: Base-Base interactions energy: -414.412 where: short stacking energy: -154.905 Base-Backbone interact. energy: 2.930 local terms energy: -197.053794 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -41.253 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: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -748.349439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.349439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.349439 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -151.796 Base-Backbone interact. energy: 8.796 local terms energy: -208.861496 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -35.595 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: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -750.411114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.411114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.411114 (E_RNA) where: Base-Base interactions energy: -416.644 where: short stacking energy: -156.329 Base-Backbone interact. energy: 2.626 local terms energy: -210.393129 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -33.616 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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -735.633657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.633657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.633657 (E_RNA) where: Base-Base interactions energy: -400.173 where: short stacking energy: -156.559 Base-Backbone interact. energy: 1.803 local terms energy: -211.263681 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -45.093 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: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -731.893294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.893294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.893294 (E_RNA) where: Base-Base interactions energy: -406.986 where: short stacking energy: -149.703 Base-Backbone interact. energy: 1.731 local terms energy: -200.637619 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -28.222 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: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -737.971393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.971393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.971393 (E_RNA) where: Base-Base interactions energy: -411.507 where: short stacking energy: -148.377 Base-Backbone interact. energy: 1.884 local terms energy: -202.348016 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -42.565 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: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -727.207650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.207650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.207650 (E_RNA) where: Base-Base interactions energy: -395.245 where: short stacking energy: -153.321 Base-Backbone interact. energy: 1.919 local terms energy: -207.881034 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -29.864 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: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -731.267145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.267145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.267145 (E_RNA) where: Base-Base interactions energy: -402.411 where: short stacking energy: -160.576 Base-Backbone interact. energy: 1.925 local terms energy: -204.781874 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -34.154 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: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -726.935178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.935178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.935178 (E_RNA) where: Base-Base interactions energy: -403.848 where: short stacking energy: -148.972 Base-Backbone interact. energy: 1.907 local terms energy: -198.993758 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -41.228 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: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -722.676046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.676046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.676046 (E_RNA) where: Base-Base interactions energy: -396.206 where: short stacking energy: -151.484 Base-Backbone interact. energy: 1.792 local terms energy: -202.261592 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -39.012 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: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -714.411642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.411642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.411642 (E_RNA) where: Base-Base interactions energy: -394.560 where: short stacking energy: -149.652 Base-Backbone interact. energy: 1.849 local terms energy: -195.700587 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -31.324 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: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -746.334312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.334312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.334312 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -157.155 Base-Backbone interact. energy: 8.756 local terms energy: -205.041512 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -43.412 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: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -751.532236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.532236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.532236 (E_RNA) where: Base-Base interactions energy: -419.897 where: short stacking energy: -156.999 Base-Backbone interact. energy: 2.197 local terms energy: -207.832229 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -34.088 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: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -737.529693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.529693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.529693 (E_RNA) where: Base-Base interactions energy: -408.109 where: short stacking energy: -164.705 Base-Backbone interact. energy: 1.244 local terms energy: -204.664848 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -46.975 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: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -745.540402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.540402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.540402 (E_RNA) where: Base-Base interactions energy: -410.645 where: short stacking energy: -161.287 Base-Backbone interact. energy: 1.736 local terms energy: -210.631871 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -45.703 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: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -728.666637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.666637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.666637 (E_RNA) where: Base-Base interactions energy: -404.183 where: short stacking energy: -144.508 Base-Backbone interact. energy: 1.133 local terms energy: -199.616603 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -31.831 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: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -731.838601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.838601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.838601 (E_RNA) where: Base-Base interactions energy: -400.438 where: short stacking energy: -152.985 Base-Backbone interact. energy: 2.005 local terms energy: -207.405583 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -41.757 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: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -731.002724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.002724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.002724 (E_RNA) where: Base-Base interactions energy: -405.202 where: short stacking energy: -152.847 Base-Backbone interact. energy: 4.039 local terms energy: -203.839444 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -42.707 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: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -735.980071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.980071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.980071 (E_RNA) where: Base-Base interactions energy: -414.494 where: short stacking energy: -152.261 Base-Backbone interact. energy: 3.268 local terms energy: -198.754340 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -41.361 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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -733.089963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.089963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.089963 (E_RNA) where: Base-Base interactions energy: -407.521 where: short stacking energy: -155.100 Base-Backbone interact. energy: 5.737 local terms energy: -205.305716 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -33.371 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: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -710.956536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.956536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.956536 (E_RNA) where: Base-Base interactions energy: -396.885 where: short stacking energy: -152.100 Base-Backbone interact. energy: 3.135 local terms energy: -191.206563 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -37.438 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: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -744.508080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.508080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.508080 (E_RNA) where: Base-Base interactions energy: -411.141 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.876 local terms energy: -206.490802 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -43.846 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: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -748.544975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.544975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.544975 (E_RNA) where: Base-Base interactions energy: -418.780 where: short stacking energy: -156.316 Base-Backbone interact. energy: 4.614 local terms energy: -208.379034 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -44.559 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: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -746.462752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.462752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.462752 (E_RNA) where: Base-Base interactions energy: -414.222 where: short stacking energy: -162.536 Base-Backbone interact. energy: 1.832 local terms energy: -208.072842 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -31.802 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: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -729.555913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.555913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.555913 (E_RNA) where: Base-Base interactions energy: -401.025 where: short stacking energy: -154.608 Base-Backbone interact. energy: 0.683 local terms energy: -203.214362 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -32.471 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: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -736.645599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.645599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.645599 (E_RNA) where: Base-Base interactions energy: -411.008 where: short stacking energy: -160.612 Base-Backbone interact. energy: 3.025 local terms energy: -202.663455 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -45.699 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: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -733.336577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.336577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.336577 (E_RNA) where: Base-Base interactions energy: -403.090 where: short stacking energy: -158.613 Base-Backbone interact. energy: 2.448 local terms energy: -206.694142 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -42.865 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: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -732.194414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.194414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.194414 (E_RNA) where: Base-Base interactions energy: -404.449 where: short stacking energy: -153.469 Base-Backbone interact. energy: 3.053 local terms energy: -204.798223 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -32.519 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: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -727.394788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.394788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.394788 (E_RNA) where: Base-Base interactions energy: -403.410 where: short stacking energy: -162.888 Base-Backbone interact. energy: 4.511 local terms energy: -202.495408 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -45.770 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: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -723.956255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.956255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.956255 (E_RNA) where: Base-Base interactions energy: -402.200 where: short stacking energy: -155.271 Base-Backbone interact. energy: 7.371 local terms energy: -203.127237 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -45.769 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: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -718.275939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.275939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.275939 (E_RNA) where: Base-Base interactions energy: -391.988 where: short stacking energy: -149.411 Base-Backbone interact. energy: 2.813 local terms energy: -203.101140 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -42.890 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: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -750.649254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.649254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.649254 (E_RNA) where: Base-Base interactions energy: -420.270 where: short stacking energy: -156.864 Base-Backbone interact. energy: 1.479 local terms energy: -205.858098 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -45.208 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: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -746.111536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.111536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.111536 (E_RNA) where: Base-Base interactions energy: -417.924 where: short stacking energy: -156.763 Base-Backbone interact. energy: 2.866 local terms energy: -205.053308 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -43.249 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: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -731.706361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.706361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.706361 (E_RNA) where: Base-Base interactions energy: -399.123 where: short stacking energy: -154.817 Base-Backbone interact. energy: 1.521 local terms energy: -208.104815 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -34.079 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: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -731.262320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.262320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.262320 (E_RNA) where: Base-Base interactions energy: -400.011 where: short stacking energy: -158.375 Base-Backbone interact. energy: 1.273 local terms energy: -206.524544 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -32.150 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: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -732.966110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.966110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.966110 (E_RNA) where: Base-Base interactions energy: -408.464 where: short stacking energy: -151.088 Base-Backbone interact. energy: 1.826 local terms energy: -200.327646 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -39.530 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: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -726.151066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.151066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.151066 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -158.616 Base-Backbone interact. energy: 1.899 local terms energy: -198.585292 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -45.988 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: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -723.012295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.012295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.012295 (E_RNA) where: Base-Base interactions energy: -395.476 where: short stacking energy: -154.727 Base-Backbone interact. energy: 1.456 local terms energy: -202.992199 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -35.720 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: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -714.593831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.593831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.593831 (E_RNA) where: Base-Base interactions energy: -398.418 where: short stacking energy: -154.481 Base-Backbone interact. energy: 8.878 local terms energy: -199.053435 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -41.031 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: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -726.891756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.891756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.891756 (E_RNA) where: Base-Base interactions energy: -406.064 where: short stacking energy: -150.587 Base-Backbone interact. energy: 3.582 local terms energy: -198.410228 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -40.859 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: 141 Temperature: 1.350000 Total energy: -710.233621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.233621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.233621 (E_RNA) where: Base-Base interactions energy: -388.344 where: short stacking energy: -149.460 Base-Backbone interact. energy: 2.070 local terms energy: -197.960309 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -39.226 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: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -749.141833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.141833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.141833 (E_RNA) where: Base-Base interactions energy: -421.915 where: short stacking energy: -157.626 Base-Backbone interact. energy: 2.046 local terms energy: -203.273066 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -33.716 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: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -746.913951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.913951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.913951 (E_RNA) where: Base-Base interactions energy: -417.073 where: short stacking energy: -155.803 Base-Backbone interact. energy: 3.186 local terms energy: -207.026838 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -42.800 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: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -740.112919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.112919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.112919 (E_RNA) where: Base-Base interactions energy: -412.071 where: short stacking energy: -161.450 Base-Backbone interact. energy: 1.778 local terms energy: -203.820300 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -31.014 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: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -737.185118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.185118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.185118 (E_RNA) where: Base-Base interactions energy: -406.410 where: short stacking energy: -153.553 Base-Backbone interact. energy: 2.056 local terms energy: -206.831009 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -32.157 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: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -728.569553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.569553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.569553 (E_RNA) where: Base-Base interactions energy: -400.349 where: short stacking energy: -158.467 Base-Backbone interact. energy: 1.409 local terms energy: -203.629863 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -42.414 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: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -734.911850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.911850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.911850 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -155.131 Base-Backbone interact. energy: 3.757 local terms energy: -201.533649 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -29.229 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: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -720.198569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.198569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198569 (E_RNA) where: Base-Base interactions energy: -397.874 where: short stacking energy: -150.605 Base-Backbone interact. energy: 7.658 local terms energy: -203.982216 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -31.127 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -724.544962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.544962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.544962 (E_RNA) where: Base-Base interactions energy: -395.518 where: short stacking energy: -153.569 Base-Backbone interact. energy: 1.606 local terms energy: -204.633504 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -31.689 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: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -729.516196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.516196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.516196 (E_RNA) where: Base-Base interactions energy: -401.101 where: short stacking energy: -155.235 Base-Backbone interact. energy: 2.314 local terms energy: -204.729121 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -33.493 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: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -724.947692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.947692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.947692 (E_RNA) where: Base-Base interactions energy: -406.603 where: short stacking energy: -153.790 Base-Backbone interact. energy: 4.020 local terms energy: -196.363914 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -29.074 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: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -754.350509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.350509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.350509 (E_RNA) where: Base-Base interactions energy: -423.705 where: short stacking energy: -157.960 Base-Backbone interact. energy: 2.454 local terms energy: -207.098626 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -41.267 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: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -743.087971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.087971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.087971 (E_RNA) where: Base-Base interactions energy: -417.998 where: short stacking energy: -162.721 Base-Backbone interact. energy: 2.218 local terms energy: -201.308039 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -45.002 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: 143 Temperature: 1.000000 Total energy: -737.924227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.924227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.924227 (E_RNA) where: Base-Base interactions energy: -409.078 where: short stacking energy: -156.373 Base-Backbone interact. energy: 1.865 local terms energy: -204.711346 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -30.912 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: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -736.065929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.065929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.065929 (E_RNA) where: Base-Base interactions energy: -408.085 where: short stacking energy: -156.385 Base-Backbone interact. energy: 0.512 local terms energy: -202.493077 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -42.441 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: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -739.859772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.859772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.859772 (E_RNA) where: Base-Base interactions energy: -408.054 where: short stacking energy: -156.406 Base-Backbone interact. energy: 1.957 local terms energy: -207.763155 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -30.993 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: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -728.969090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.969090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.969090 (E_RNA) where: Base-Base interactions energy: -407.939 where: short stacking energy: -162.859 Base-Backbone interact. energy: 10.226 local terms energy: -205.256027 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -45.613 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: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -736.934409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.934409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.934409 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -149.121 Base-Backbone interact. energy: 2.780 local terms energy: -200.844050 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -40.104 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: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -724.754806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.754806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.754806 (E_RNA) where: Base-Base interactions energy: -395.605 where: short stacking energy: -151.222 Base-Backbone interact. energy: 1.568 local terms energy: -204.717859 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -31.351 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: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -728.570656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.570656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.570656 (E_RNA) where: Base-Base interactions energy: -400.757 where: short stacking energy: -158.157 Base-Backbone interact. energy: 4.661 local terms energy: -206.475314 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -29.256 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: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -718.347478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.347478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.347478 (E_RNA) where: Base-Base interactions energy: -397.409 where: short stacking energy: -152.851 Base-Backbone interact. energy: 2.082 local terms energy: -197.020146 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -29.164 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: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -748.248998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.248998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.248998 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -161.553 Base-Backbone interact. energy: 1.900 local terms energy: -206.128419 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -45.676 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: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -751.414209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.414209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.414209 (E_RNA) where: Base-Base interactions energy: -418.760 where: short stacking energy: -159.161 Base-Backbone interact. energy: 3.087 local terms energy: -209.741217 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -41.393 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: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -729.628602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.628602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.628602 (E_RNA) where: Base-Base interactions energy: -405.257 where: short stacking energy: -148.204 Base-Backbone interact. energy: 1.269 local terms energy: -199.640931 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -40.424 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: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -728.872679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.872679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.872679 (E_RNA) where: Base-Base interactions energy: -401.421 where: short stacking energy: -153.204 Base-Backbone interact. energy: 1.998 local terms energy: -203.449761 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -43.266 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: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -735.039245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.039245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.039245 (E_RNA) where: Base-Base interactions energy: -409.062 where: short stacking energy: -148.818 Base-Backbone interact. energy: 2.108 local terms energy: -202.085456 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -31.760 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: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -724.138861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.138861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.138861 (E_RNA) where: Base-Base interactions energy: -399.324 where: short stacking energy: -148.515 Base-Backbone interact. energy: 7.247 local terms energy: -206.062495 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -28.928 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: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -729.793013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.793013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.793013 (E_RNA) where: Base-Base interactions energy: -399.429 where: short stacking energy: -158.189 Base-Backbone interact. energy: 2.958 local terms energy: -207.322188 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -47.404 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: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -728.533251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.533251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.533251 (E_RNA) where: Base-Base interactions energy: -403.810 where: short stacking energy: -156.256 Base-Backbone interact. energy: 4.686 local terms energy: -203.409101 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -29.924 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: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -724.300880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.300880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.300880 (E_RNA) where: Base-Base interactions energy: -394.207 where: short stacking energy: -152.670 Base-Backbone interact. energy: 2.550 local terms energy: -206.643173 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -43.604 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: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -722.344058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.344058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.344058 (E_RNA) where: Base-Base interactions energy: -394.402 where: short stacking energy: -157.854 Base-Backbone interact. energy: 1.301 local terms energy: -203.242513 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -30.199 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: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -754.297341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.297341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.297341 (E_RNA) where: Base-Base interactions energy: -422.099 where: short stacking energy: -157.221 Base-Backbone interact. energy: 3.556 local terms energy: -209.754506 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -44.743 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: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -737.369281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.369281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.369281 (E_RNA) where: Base-Base interactions energy: -400.857 where: short stacking energy: -162.633 Base-Backbone interact. energy: 0.710 local terms energy: -211.222207 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -42.395 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: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -746.158246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.158246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.158246 (E_RNA) where: Base-Base interactions energy: -415.073 where: short stacking energy: -156.130 Base-Backbone interact. energy: 1.989 local terms energy: -207.074376 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -42.593 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: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -741.388817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.388817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.388817 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -159.233 Base-Backbone interact. energy: 2.206 local terms energy: -203.038007 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -38.206 flat angles P-C4'-P energy: -31.175 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: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -746.157506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.157506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.157506 (E_RNA) where: Base-Base interactions energy: -412.087 where: short stacking energy: -160.463 Base-Backbone interact. energy: 1.593 local terms energy: -209.662972 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -45.088 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: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -731.775534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.775534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.775534 (E_RNA) where: Base-Base interactions energy: -403.256 where: short stacking energy: -163.737 Base-Backbone interact. energy: 3.379 local terms energy: -205.899083 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -46.502 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: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -722.336416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.336416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.336416 (E_RNA) where: Base-Base interactions energy: -408.605 where: short stacking energy: -152.054 Base-Backbone interact. energy: 7.831 local terms energy: -195.562285 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -41.331 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: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -720.142865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.142865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.142865 (E_RNA) where: Base-Base interactions energy: -390.853 where: short stacking energy: -149.451 Base-Backbone interact. energy: 2.023 local terms energy: -205.312589 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -32.022 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: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -720.801957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.801957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.801957 (E_RNA) where: Base-Base interactions energy: -394.647 where: short stacking energy: -148.837 Base-Backbone interact. energy: 1.902 local terms energy: -202.056665 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -31.555 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: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -716.703382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.703382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.703382 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -156.844 Base-Backbone interact. energy: 1.177 local terms energy: -196.555867 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -40.057 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: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -749.543879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.543879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.543879 (E_RNA) where: Base-Base interactions energy: -421.824 where: short stacking energy: -156.606 Base-Backbone interact. energy: 4.505 local terms energy: -206.224178 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -27.323 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: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -742.185257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.185257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.985257 (E_RNA) where: Base-Base interactions energy: -411.323 where: short stacking energy: -161.987 Base-Backbone interact. energy: 2.037 local terms energy: -208.699059 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -746.650604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.650604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.650604 (E_RNA) where: Base-Base interactions energy: -418.827 where: short stacking energy: -154.691 Base-Backbone interact. energy: 1.119 local terms energy: -202.942186 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -41.473 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -747.456030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.456030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.456030 (E_RNA) where: Base-Base interactions energy: -419.158 where: short stacking energy: -153.343 Base-Backbone interact. energy: 1.828 local terms energy: -204.125957 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -33.864 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: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -733.467743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.467743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.467743 (E_RNA) where: Base-Base interactions energy: -412.224 where: short stacking energy: -150.985 Base-Backbone interact. energy: 3.869 local terms energy: -199.112339 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -41.134 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: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -740.519681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.519681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.519681 (E_RNA) where: Base-Base interactions energy: -408.810 where: short stacking energy: -157.320 Base-Backbone interact. energy: 0.287 local terms energy: -205.997220 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -31.482 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: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -723.253717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.253717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.253717 (E_RNA) where: Base-Base interactions energy: -400.588 where: short stacking energy: -147.065 Base-Backbone interact. energy: 2.557 local terms energy: -199.222801 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -31.232 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: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -733.058752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.058752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.058752 (E_RNA) where: Base-Base interactions energy: -405.909 where: short stacking energy: -150.854 Base-Backbone interact. energy: 3.736 local terms energy: -204.885346 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -32.118 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: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -722.748433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.748433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.748433 (E_RNA) where: Base-Base interactions energy: -392.605 where: short stacking energy: -148.735 Base-Backbone interact. energy: 2.145 local terms energy: -206.288668 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -34.529 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: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -719.876986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.876986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.876986 (E_RNA) where: Base-Base interactions energy: -397.261 where: short stacking energy: -147.136 Base-Backbone interact. energy: 2.008 local terms energy: -198.623916 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -29.494 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: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -754.288174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.288174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.288174 (E_RNA) where: Base-Base interactions energy: -421.158 where: short stacking energy: -158.596 Base-Backbone interact. energy: 2.589 local terms energy: -209.719206 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -44.114 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: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -739.329739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.329739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.329739 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -155.022 Base-Backbone interact. energy: 3.893 local terms energy: -205.933616 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -34.934 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: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -738.118090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.118090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.118090 (E_RNA) where: Base-Base interactions energy: -410.924 where: short stacking energy: -160.271 Base-Backbone interact. energy: 2.111 local terms energy: -203.305465 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -42.331 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: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -746.613082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.613082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.613082 (E_RNA) where: Base-Base interactions energy: -414.168 where: short stacking energy: -154.212 Base-Backbone interact. energy: 1.639 local terms energy: -208.083388 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -33.713 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: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -730.238896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.238896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.238896 (E_RNA) where: Base-Base interactions energy: -404.749 where: short stacking energy: -145.157 Base-Backbone interact. energy: 1.997 local terms energy: -201.487229 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -41.332 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: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -723.835793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.835793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.835793 (E_RNA) where: Base-Base interactions energy: -399.545 where: short stacking energy: -147.984 Base-Backbone interact. energy: 2.742 local terms energy: -201.033563 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -32.809 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: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -727.835670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.835670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.835670 (E_RNA) where: Base-Base interactions energy: -413.686 where: short stacking energy: -159.512 Base-Backbone interact. energy: 6.470 local terms energy: -194.620324 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -44.873 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: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -721.458760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.458760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.458760 (E_RNA) where: Base-Base interactions energy: -398.583 where: short stacking energy: -148.369 Base-Backbone interact. energy: 4.086 local terms energy: -200.962013 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -28.457 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: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -722.966197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.966197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.766197 (E_RNA) where: Base-Base interactions energy: -404.350 where: short stacking energy: -151.533 Base-Backbone interact. energy: 5.617 local terms energy: -200.033016 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -714.274456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.274456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.274456 (E_RNA) where: Base-Base interactions energy: -387.717 where: short stacking energy: -145.958 Base-Backbone interact. energy: 1.681 local terms energy: -202.239033 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -42.783 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: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -733.908745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.908745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.908745 (E_RNA) where: Base-Base interactions energy: -406.235 where: short stacking energy: -151.877 Base-Backbone interact. energy: 1.852 local terms energy: -203.526139 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -42.108 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: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -751.665809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.665809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.665809 (E_RNA) where: Base-Base interactions energy: -418.970 where: short stacking energy: -153.169 Base-Backbone interact. energy: 1.499 local terms energy: -208.194376 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -33.560 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: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -743.313570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.313570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.313570 (E_RNA) where: Base-Base interactions energy: -411.988 where: short stacking energy: -158.256 Base-Backbone interact. energy: 0.450 local terms energy: -205.775610 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -42.538 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -736.641787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.641787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.641787 (E_RNA) where: Base-Base interactions energy: -408.396 where: short stacking energy: -147.810 Base-Backbone interact. energy: 1.659 local terms energy: -203.904329 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -35.094 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: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -726.021057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.021057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.821057 (E_RNA) where: Base-Base interactions energy: -400.129 where: short stacking energy: -151.407 Base-Backbone interact. energy: 3.379 local terms energy: -205.070796 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -739.908666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.908666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.908666 (E_RNA) where: Base-Base interactions energy: -417.210 where: short stacking energy: -154.913 Base-Backbone interact. energy: 3.492 local terms energy: -200.190925 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -41.836 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: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -731.600714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.600714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.600714 (E_RNA) where: Base-Base interactions energy: -409.156 where: short stacking energy: -154.666 Base-Backbone interact. energy: 0.945 local terms energy: -197.390156 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -42.004 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: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -725.006064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.006064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.006064 (E_RNA) where: Base-Base interactions energy: -395.272 where: short stacking energy: -156.126 Base-Backbone interact. energy: 2.774 local terms energy: -206.508115 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -31.244 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: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -727.219493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.219493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.219493 (E_RNA) where: Base-Base interactions energy: -397.790 where: short stacking energy: -156.695 Base-Backbone interact. energy: 1.643 local terms energy: -205.072764 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -40.513 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: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -720.249716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.249716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.249716 (E_RNA) where: Base-Base interactions energy: -408.979 where: short stacking energy: -151.258 Base-Backbone interact. energy: 11.904 local terms energy: -197.174685 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -31.310 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: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -740.371605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.371605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.371605 (E_RNA) where: Base-Base interactions energy: -411.860 where: short stacking energy: -156.045 Base-Backbone interact. energy: 1.868 local terms energy: -204.379636 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -32.134 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -739.635064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.635064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.635064 (E_RNA) where: Base-Base interactions energy: -413.486 where: short stacking energy: -152.735 Base-Backbone interact. energy: 4.615 local terms energy: -204.764659 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -44.441 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: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -740.672852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.672852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.672852 (E_RNA) where: Base-Base interactions energy: -410.337 where: short stacking energy: -161.547 Base-Backbone interact. energy: 2.058 local terms energy: -206.393903 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -32.471 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: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -732.326151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.326151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.326151 (E_RNA) where: Base-Base interactions energy: -404.974 where: short stacking energy: -155.459 Base-Backbone interact. energy: 1.857 local terms energy: -203.209150 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -33.413 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: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -725.772381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.772381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.772381 (E_RNA) where: Base-Base interactions energy: -395.761 where: short stacking energy: -154.193 Base-Backbone interact. energy: 2.044 local terms energy: -206.054786 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -42.890 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: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -734.562318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.562318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.562318 (E_RNA) where: Base-Base interactions energy: -407.820 where: short stacking energy: -155.666 Base-Backbone interact. energy: 1.896 local terms energy: -202.638354 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -41.471 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: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -727.359966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.359966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.359966 (E_RNA) where: Base-Base interactions energy: -402.973 where: short stacking energy: -157.931 Base-Backbone interact. energy: 3.382 local terms energy: -201.769548 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -30.043 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: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -736.820074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.820074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.820074 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -152.388 Base-Backbone interact. energy: 1.735 local terms energy: -204.462243 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -43.962 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: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -721.445318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.445318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.445318 (E_RNA) where: Base-Base interactions energy: -395.532 where: short stacking energy: -148.129 Base-Backbone interact. energy: 1.576 local terms energy: -201.488589 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -31.505 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: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -719.803522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.803522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.803522 (E_RNA) where: Base-Base interactions energy: -405.835 where: short stacking energy: -151.722 Base-Backbone interact. energy: 7.592 local terms energy: -195.560415 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -40.203 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: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -750.339588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.339588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.339588 (E_RNA) where: Base-Base interactions energy: -415.542 where: short stacking energy: -163.710 Base-Backbone interact. energy: 1.805 local terms energy: -210.601875 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -33.694 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: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -746.916224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.916224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.916224 (E_RNA) where: Base-Base interactions energy: -413.124 where: short stacking energy: -155.732 Base-Backbone interact. energy: 2.273 local terms energy: -210.064310 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -44.733 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: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -744.029745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.029745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.029745 (E_RNA) where: Base-Base interactions energy: -409.800 where: short stacking energy: -155.147 Base-Backbone interact. energy: 1.965 local terms energy: -210.194896 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -41.705 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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -730.712048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.712048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.712048 (E_RNA) where: Base-Base interactions energy: -402.054 where: short stacking energy: -159.170 Base-Backbone interact. energy: 1.379 local terms energy: -204.037443 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -34.873 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: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -728.193842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.193842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.193842 (E_RNA) where: Base-Base interactions energy: -398.684 where: short stacking energy: -158.449 Base-Backbone interact. energy: 1.914 local terms energy: -205.424509 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -32.456 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: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -730.791666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.791666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.791666 (E_RNA) where: Base-Base interactions energy: -401.539 where: short stacking energy: -158.173 Base-Backbone interact. energy: 1.916 local terms energy: -205.168487 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -43.832 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: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -716.110744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.110744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.110744 (E_RNA) where: Base-Base interactions energy: -387.344 where: short stacking energy: -151.910 Base-Backbone interact. energy: 1.173 local terms energy: -203.939553 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -32.447 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: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -721.604756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.604756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.604756 (E_RNA) where: Base-Base interactions energy: -392.746 where: short stacking energy: -156.867 Base-Backbone interact. energy: 3.646 local terms energy: -206.504749 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -45.542 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: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -720.053082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.053082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.053082 (E_RNA) where: Base-Base interactions energy: -401.441 where: short stacking energy: -148.157 Base-Backbone interact. energy: 7.778 local terms energy: -200.389788 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -39.824 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: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -719.820566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.820566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820566 (E_RNA) where: Base-Base interactions energy: -398.562 where: short stacking energy: -154.652 Base-Backbone interact. energy: 2.496 local terms energy: -197.755115 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -31.213 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: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -746.594274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.594274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.594274 (E_RNA) where: Base-Base interactions energy: -414.476 where: short stacking energy: -158.148 Base-Backbone interact. energy: 2.825 local terms energy: -208.943806 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -44.139 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: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -746.145534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.145534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.145534 (E_RNA) where: Base-Base interactions energy: -420.036 where: short stacking energy: -153.507 Base-Backbone interact. energy: 1.760 local terms energy: -201.870034 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -41.412 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: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -743.791806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.791806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.791806 (E_RNA) where: Base-Base interactions energy: -415.868 where: short stacking energy: -155.648 Base-Backbone interact. energy: 1.781 local terms energy: -203.704604 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -32.195 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: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -745.468166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.468166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.468166 (E_RNA) where: Base-Base interactions energy: -413.598 where: short stacking energy: -154.779 Base-Backbone interact. energy: 1.583 local terms energy: -207.453725 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -33.229 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: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -736.052247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.052247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.052247 (E_RNA) where: Base-Base interactions energy: -408.149 where: short stacking energy: -154.747 Base-Backbone interact. energy: 3.151 local terms energy: -205.054094 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -31.183 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: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -726.331613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.331613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.331613 (E_RNA) where: Base-Base interactions energy: -396.097 where: short stacking energy: -147.298 Base-Backbone interact. energy: 1.835 local terms energy: -206.069555 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -32.014 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: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -732.030529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.030529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.030529 (E_RNA) where: Base-Base interactions energy: -403.573 where: short stacking energy: -152.658 Base-Backbone interact. energy: 4.174 local terms energy: -206.631141 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -32.861 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: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -731.539011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.539011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.539011 (E_RNA) where: Base-Base interactions energy: -407.138 where: short stacking energy: -150.173 Base-Backbone interact. energy: 7.835 local terms energy: -206.235654 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -40.714 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: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -723.741587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.741587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.741587 (E_RNA) where: Base-Base interactions energy: -397.714 where: short stacking energy: -156.689 Base-Backbone interact. energy: 5.661 local terms energy: -205.688551 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -45.709 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: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -716.950787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.950787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.950787 (E_RNA) where: Base-Base interactions energy: -395.913 where: short stacking energy: -152.855 Base-Backbone interact. energy: 5.174 local terms energy: -200.211515 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -29.678 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: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -751.203183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.203183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.203183 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -159.646 Base-Backbone interact. energy: 1.800 local terms energy: -203.027876 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -42.818 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: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -736.948215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.948215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.948215 (E_RNA) where: Base-Base interactions energy: -408.657 where: short stacking energy: -158.167 Base-Backbone interact. energy: 2.018 local terms energy: -204.309215 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -34.471 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: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -740.435234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.435234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.435234 (E_RNA) where: Base-Base interactions energy: -413.751 where: short stacking energy: -152.049 Base-Backbone interact. energy: 3.691 local terms energy: -204.375335 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -43.530 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: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -741.721766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.721766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.721766 (E_RNA) where: Base-Base interactions energy: -413.759 where: short stacking energy: -160.190 Base-Backbone interact. energy: 1.743 local terms energy: -203.705599 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -32.038 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: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -741.932759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.932759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.932759 (E_RNA) where: Base-Base interactions energy: -421.687 where: short stacking energy: -158.583 Base-Backbone interact. energy: 1.861 local terms energy: -196.105792 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -21.869 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: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -731.132307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.132307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.132307 (E_RNA) where: Base-Base interactions energy: -406.530 where: short stacking energy: -162.309 Base-Backbone interact. energy: 4.934 local terms energy: -203.536178 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -43.429 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: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -727.834119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.834119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.834119 (E_RNA) where: Base-Base interactions energy: -416.078 where: short stacking energy: -163.984 Base-Backbone interact. energy: 7.763 local terms energy: -193.518601 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -23.859 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: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -723.377879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.377879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.377879 (E_RNA) where: Base-Base interactions energy: -396.718 where: short stacking energy: -154.498 Base-Backbone interact. energy: 2.027 local terms energy: -202.687191 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -32.592 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: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -714.786993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.786993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.786993 (E_RNA) where: Base-Base interactions energy: -396.707 where: short stacking energy: -150.774 Base-Backbone interact. energy: 7.885 local terms energy: -199.965164 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -41.123 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: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -713.436663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.436663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.436663 (E_RNA) where: Base-Base interactions energy: -386.710 where: short stacking energy: -146.916 Base-Backbone interact. energy: 1.961 local terms energy: -202.687332 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -33.080 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: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -746.693586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.693586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.693586 (E_RNA) where: Base-Base interactions energy: -412.073 where: short stacking energy: -158.961 Base-Backbone interact. energy: 1.798 local terms energy: -210.418119 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -31.489 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: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -746.948499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.948499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.948499 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -155.451 Base-Backbone interact. energy: 1.837 local terms energy: -205.949636 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -43.140 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: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -743.904381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.904381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.904381 (E_RNA) where: Base-Base interactions energy: -413.682 where: short stacking energy: -157.482 Base-Backbone interact. energy: 1.736 local terms energy: -205.958628 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -44.503 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: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -731.180494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.180494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.180494 (E_RNA) where: Base-Base interactions energy: -407.327 where: short stacking energy: -157.665 Base-Backbone interact. energy: 1.759 local terms energy: -199.611661 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -43.740 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: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -741.414217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.414217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.414217 (E_RNA) where: Base-Base interactions energy: -410.626 where: short stacking energy: -159.571 Base-Backbone interact. energy: 1.464 local terms energy: -206.251875 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -46.010 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: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -721.514610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.514610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.514610 (E_RNA) where: Base-Base interactions energy: -395.177 where: short stacking energy: -156.605 Base-Backbone interact. energy: 1.965 local terms energy: -202.302497 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -47.267 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: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -726.118680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.118680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.118680 (E_RNA) where: Base-Base interactions energy: -399.785 where: short stacking energy: -154.124 Base-Backbone interact. energy: 1.699 local terms energy: -202.033152 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -43.499 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: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -720.010323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.010323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010323 (E_RNA) where: Base-Base interactions energy: -393.855 where: short stacking energy: -153.340 Base-Backbone interact. energy: 1.561 local terms energy: -201.715425 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -32.397 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: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -726.704295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.704295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.704295 (E_RNA) where: Base-Base interactions energy: -399.892 where: short stacking energy: -147.796 Base-Backbone interact. energy: 1.640 local terms energy: -202.452069 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -41.525 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: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -714.716695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.716695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.716695 (E_RNA) where: Base-Base interactions energy: -391.858 where: short stacking energy: -147.952 Base-Backbone interact. energy: 3.167 local terms energy: -200.026242 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -35.655 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: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -745.581291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.581291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.581291 (E_RNA) where: Base-Base interactions energy: -418.599 where: short stacking energy: -156.540 Base-Backbone interact. energy: 8.046 local terms energy: -209.027856 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -32.160 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: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -749.276687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.276687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.276687 (E_RNA) where: Base-Base interactions energy: -419.443 where: short stacking energy: -160.908 Base-Backbone interact. energy: 1.791 local terms energy: -205.625426 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -29.994 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: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -734.922617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.922617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.922617 (E_RNA) where: Base-Base interactions energy: -407.397 where: short stacking energy: -164.927 Base-Backbone interact. energy: 4.483 local terms energy: -206.008203 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -33.478 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: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -733.270779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.270779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.270779 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -156.491 Base-Backbone interact. energy: 3.087 local terms energy: -199.518837 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -41.332 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: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -723.641581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.641581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.641581 (E_RNA) where: Base-Base interactions energy: -398.301 where: short stacking energy: -160.695 Base-Backbone interact. energy: 6.701 local terms energy: -206.042101 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -32.862 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: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -731.127291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.127291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.127291 (E_RNA) where: Base-Base interactions energy: -404.927 where: short stacking energy: -151.952 Base-Backbone interact. energy: 2.070 local terms energy: -202.269849 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -44.407 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: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -723.559060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.559060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.559060 (E_RNA) where: Base-Base interactions energy: -401.625 where: short stacking energy: -156.752 Base-Backbone interact. energy: 4.350 local terms energy: -200.283836 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -29.420 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -732.287128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.287128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.287128 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -159.017 Base-Backbone interact. energy: 2.626 local terms energy: -198.527771 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -33.272 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: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -732.965357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.965357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.965357 (E_RNA) where: Base-Base interactions energy: -403.755 where: short stacking energy: -155.514 Base-Backbone interact. energy: 1.885 local terms energy: -205.096225 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -43.169 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: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -707.022114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.022114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.022114 (E_RNA) where: Base-Base interactions energy: -394.099 where: short stacking energy: -143.055 Base-Backbone interact. energy: 3.857 local terms energy: -190.779988 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -37.960 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: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -743.112342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.112342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.112342 (E_RNA) where: Base-Base interactions energy: -413.863 where: short stacking energy: -155.825 Base-Backbone interact. energy: 2.906 local terms energy: -206.155821 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -43.034 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: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -750.802340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.802340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.802340 (E_RNA) where: Base-Base interactions energy: -415.959 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.314 local terms energy: -208.529738 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -45.355 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: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -734.984612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.984612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.984612 (E_RNA) where: Base-Base interactions energy: -405.642 where: short stacking energy: -153.750 Base-Backbone interact. energy: 2.074 local terms energy: -205.416487 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -41.214 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: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -728.449692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.449692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.449692 (E_RNA) where: Base-Base interactions energy: -404.034 where: short stacking energy: -154.182 Base-Backbone interact. energy: 7.716 local terms energy: -206.131787 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -31.987 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: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -752.036993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.036993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.036993 (E_RNA) where: Base-Base interactions energy: -425.601 where: short stacking energy: -156.437 Base-Backbone interact. energy: 2.578 local terms energy: -203.013107 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -42.024 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: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -733.516482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.516482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.516482 (E_RNA) where: Base-Base interactions energy: -412.069 where: short stacking energy: -153.607 Base-Backbone interact. energy: 8.293 local terms energy: -203.740320 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -40.318 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: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -734.182743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.182743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.182743 (E_RNA) where: Base-Base interactions energy: -410.131 where: short stacking energy: -160.475 Base-Backbone interact. energy: 0.788 local terms energy: -198.840005 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -44.651 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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -723.322060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.322060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.322060 (E_RNA) where: Base-Base interactions energy: -392.537 where: short stacking energy: -151.442 Base-Backbone interact. energy: 1.680 local terms energy: -206.464606 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -44.548 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: 155 Temperature: 1.300000 Total energy: -721.059174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.059174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.059174 (E_RNA) where: Base-Base interactions energy: -399.255 where: short stacking energy: -156.725 Base-Backbone interact. energy: 7.396 local terms energy: -203.200422 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -45.037 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: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -719.119782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.119782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.119782 (E_RNA) where: Base-Base interactions energy: -394.873 where: short stacking energy: -150.378 Base-Backbone interact. energy: 3.829 local terms energy: -202.075781 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -43.086 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: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -753.028568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.028568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.028568 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -164.178 Base-Backbone interact. energy: 1.811 local terms energy: -209.345159 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -45.602 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: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -743.518483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.518483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.318483 (E_RNA) where: Base-Base interactions energy: -418.519 where: short stacking energy: -153.230 Base-Backbone interact. energy: 6.411 local terms energy: -207.210567 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -731.988612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.988612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.988612 (E_RNA) where: Base-Base interactions energy: -402.898 where: short stacking energy: -158.339 Base-Backbone interact. energy: 7.773 local terms energy: -210.863755 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -33.405 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: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -733.331930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.331930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.331930 (E_RNA) where: Base-Base interactions energy: -403.371 where: short stacking energy: -156.547 Base-Backbone interact. energy: 4.799 local terms energy: -208.760278 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -32.623 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: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -742.429753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.429753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.429753 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -153.430 Base-Backbone interact. energy: 8.204 local terms energy: -206.340644 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -33.802 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: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -740.463721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.463721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.463721 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -154.972 Base-Backbone interact. energy: 1.961 local terms energy: -202.180727 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -41.611 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: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -737.558394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.558394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.558394 (E_RNA) where: Base-Base interactions energy: -406.413 where: short stacking energy: -152.064 Base-Backbone interact. energy: 1.945 local terms energy: -207.090320 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -34.392 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: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -724.143004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.143004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.143004 (E_RNA) where: Base-Base interactions energy: -393.610 where: short stacking energy: -148.668 Base-Backbone interact. energy: 1.893 local terms energy: -206.426033 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -32.064 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: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -732.079627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.079627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.079627 (E_RNA) where: Base-Base interactions energy: -399.999 where: short stacking energy: -153.088 Base-Backbone interact. energy: 1.857 local terms energy: -207.938338 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -33.158 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: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -720.296195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.296195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.296195 (E_RNA) where: Base-Base interactions energy: -403.557 where: short stacking energy: -147.515 Base-Backbone interact. energy: 1.719 local terms energy: -192.458056 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -40.203 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: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -750.946936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.946936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.946936 (E_RNA) where: Base-Base interactions energy: -418.139 where: short stacking energy: -163.150 Base-Backbone interact. energy: 2.916 local terms energy: -209.723534 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -32.732 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: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -743.664115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.664115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.664115 (E_RNA) where: Base-Base interactions energy: -422.134 where: short stacking energy: -163.040 Base-Backbone interact. energy: 7.876 local terms energy: -203.406473 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -28.320 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: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -740.469371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.469371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.469371 (E_RNA) where: Base-Base interactions energy: -419.736 where: short stacking energy: -159.562 Base-Backbone interact. energy: 1.788 local terms energy: -196.520521 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -30.170 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: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -735.806440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.806440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.806440 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -155.019 Base-Backbone interact. energy: 2.875 local terms energy: -202.560616 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -31.632 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -734.422069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.422069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.422069 (E_RNA) where: Base-Base interactions energy: -408.641 where: short stacking energy: -161.822 Base-Backbone interact. energy: 0.892 local terms energy: -200.672577 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -30.586 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: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -728.232147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.232147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.232147 (E_RNA) where: Base-Base interactions energy: -402.040 where: short stacking energy: -152.217 Base-Backbone interact. energy: 1.395 local terms energy: -201.587072 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -30.962 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: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -722.095245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.095245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.095245 (E_RNA) where: Base-Base interactions energy: -402.808 where: short stacking energy: -149.420 Base-Backbone interact. energy: 7.068 local terms energy: -200.354369 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -29.342 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: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -734.196312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.196312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.196312 (E_RNA) where: Base-Base interactions energy: -403.397 where: short stacking energy: -156.709 Base-Backbone interact. energy: 1.956 local terms energy: -206.756059 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -31.812 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: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -722.105940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.105940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.105940 (E_RNA) where: Base-Base interactions energy: -400.753 where: short stacking energy: -156.142 Base-Backbone interact. energy: 1.360 local terms energy: -196.712823 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -30.368 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: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -716.814135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.814135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.814135 (E_RNA) where: Base-Base interactions energy: -388.802 where: short stacking energy: -151.245 Base-Backbone interact. energy: 1.841 local terms energy: -203.853208 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -40.756 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: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -748.500625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.500625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.500625 (E_RNA) where: Base-Base interactions energy: -415.499 where: short stacking energy: -163.320 Base-Backbone interact. energy: 2.536 local terms energy: -209.538486 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -45.336 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: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -744.584804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.584804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.584804 (E_RNA) where: Base-Base interactions energy: -417.299 where: short stacking energy: -157.233 Base-Backbone interact. energy: 1.805 local terms energy: -203.090177 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -29.615 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: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -738.938855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.938855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.938855 (E_RNA) where: Base-Base interactions energy: -409.690 where: short stacking energy: -151.613 Base-Backbone interact. energy: 2.328 local terms energy: -205.576919 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -32.561 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: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -745.476689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.476689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.476689 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -150.332 Base-Backbone interact. energy: 1.919 local terms energy: -207.758946 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -43.091 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: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -736.782125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.782125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.782125 (E_RNA) where: Base-Base interactions energy: -412.172 where: short stacking energy: -155.171 Base-Backbone interact. energy: 1.599 local terms energy: -200.209369 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -41.468 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: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -730.533646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.533646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.533646 (E_RNA) where: Base-Base interactions energy: -401.297 where: short stacking energy: -153.895 Base-Backbone interact. energy: 2.521 local terms energy: -205.757504 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -42.046 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: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -726.146623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.146623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.146623 (E_RNA) where: Base-Base interactions energy: -394.840 where: short stacking energy: -143.840 Base-Backbone interact. energy: 2.365 local terms energy: -207.671625 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -30.832 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: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -726.589018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.589018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.589018 (E_RNA) where: Base-Base interactions energy: -403.476 where: short stacking energy: -145.360 Base-Backbone interact. energy: 7.402 local terms energy: -204.514460 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -38.978 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: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -726.501619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.501619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.501619 (E_RNA) where: Base-Base interactions energy: -401.017 where: short stacking energy: -154.669 Base-Backbone interact. energy: 1.888 local terms energy: -201.372662 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -42.598 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: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -719.860872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.860872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.860872 (E_RNA) where: Base-Base interactions energy: -391.265 where: short stacking energy: -144.775 Base-Backbone interact. energy: 1.681 local terms energy: -204.276933 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -43.370 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: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -746.912469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.912469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.912469 (E_RNA) where: Base-Base interactions energy: -414.041 where: short stacking energy: -163.098 Base-Backbone interact. energy: 1.488 local terms energy: -208.359210 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -45.129 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: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -745.709507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.709507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.709507 (E_RNA) where: Base-Base interactions energy: -415.763 where: short stacking energy: -151.781 Base-Backbone interact. energy: 3.916 local terms energy: -207.863102 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -44.141 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: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -745.948860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.948860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.948860 (E_RNA) where: Base-Base interactions energy: -410.153 where: short stacking energy: -164.709 Base-Backbone interact. energy: 0.101 local terms energy: -209.896368 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -33.327 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: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -744.221861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.221861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.221861 (E_RNA) where: Base-Base interactions energy: -414.868 where: short stacking energy: -157.681 Base-Backbone interact. energy: 1.785 local terms energy: -205.138991 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -34.224 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: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -727.372972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.372972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372972 (E_RNA) where: Base-Base interactions energy: -396.882 where: short stacking energy: -153.385 Base-Backbone interact. energy: 1.777 local terms energy: -206.268303 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -40.944 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: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -732.639331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.639331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.639331 (E_RNA) where: Base-Base interactions energy: -403.736 where: short stacking energy: -157.099 Base-Backbone interact. energy: 3.503 local terms energy: -206.406722 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -31.891 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: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -729.072786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.072786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.072786 (E_RNA) where: Base-Base interactions energy: -403.992 where: short stacking energy: -156.955 Base-Backbone interact. energy: 2.150 local terms energy: -201.230828 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -33.580 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: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -731.376167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.376167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.376167 (E_RNA) where: Base-Base interactions energy: -415.115 where: short stacking energy: -151.715 Base-Backbone interact. energy: 8.725 local terms energy: -198.985879 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -34.018 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: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -728.580636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.580636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.580636 (E_RNA) where: Base-Base interactions energy: -399.896 where: short stacking energy: -150.781 Base-Backbone interact. energy: 1.144 local terms energy: -203.829001 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -31.344 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: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -723.143740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.143740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.143740 (E_RNA) where: Base-Base interactions energy: -398.744 where: short stacking energy: -158.165 Base-Backbone interact. energy: 1.863 local terms energy: -200.263228 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -34.764 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: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -748.480064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.480064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.480064 (E_RNA) where: Base-Base interactions energy: -420.306 where: short stacking energy: -158.513 Base-Backbone interact. energy: 3.266 local terms energy: -205.440707 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -42.816 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: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -744.145949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.145949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.145949 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -160.933 Base-Backbone interact. energy: 0.071 local terms energy: -207.249518 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -46.608 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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -747.415232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.415232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.415232 (E_RNA) where: Base-Base interactions energy: -421.298 where: short stacking energy: -155.164 Base-Backbone interact. energy: 1.717 local terms energy: -201.833694 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -42.581 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -742.632995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.632995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.632995 (E_RNA) where: Base-Base interactions energy: -408.326 where: short stacking energy: -161.475 Base-Backbone interact. energy: 1.265 local terms energy: -209.572365 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -45.019 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -731.568394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.568394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.568394 (E_RNA) where: Base-Base interactions energy: -401.793 where: short stacking energy: -156.754 Base-Backbone interact. energy: 0.810 local terms energy: -204.584731 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -46.537 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: 160 Temperature: 1.150000 Total energy: -730.688339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.688339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.688339 (E_RNA) where: Base-Base interactions energy: -414.173 where: short stacking energy: -151.707 Base-Backbone interact. energy: 5.599 local terms energy: -196.114696 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -30.135 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: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -732.409544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.409544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.409544 (E_RNA) where: Base-Base interactions energy: -401.631 where: short stacking energy: -154.461 Base-Backbone interact. energy: 0.926 local terms energy: -205.704711 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -43.760 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: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -719.600000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.600000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.600000 (E_RNA) where: Base-Base interactions energy: -401.904 where: short stacking energy: -155.974 Base-Backbone interact. energy: 8.647 local terms energy: -200.343037 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -41.294 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: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -720.191793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.191793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.191793 (E_RNA) where: Base-Base interactions energy: -399.191 where: short stacking energy: -152.613 Base-Backbone interact. energy: 1.816 local terms energy: -196.816414 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -28.155 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: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -728.169111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.169111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.169111 (E_RNA) where: Base-Base interactions energy: -398.970 where: short stacking energy: -156.484 Base-Backbone interact. energy: 2.065 local terms energy: -205.263878 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -34.937 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: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -750.004429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.004429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.004429 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -158.307 Base-Backbone interact. energy: 1.790 local terms energy: -205.231461 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -32.200 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: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -753.260894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.260894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.260894 (E_RNA) where: Base-Base interactions energy: -421.720 where: short stacking energy: -159.473 Base-Backbone interact. energy: 2.209 local terms energy: -207.750331 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -31.426 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: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -738.074552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.074552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.074552 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -153.842 Base-Backbone interact. energy: 2.104 local terms energy: -204.123947 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -31.267 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: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -744.271071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.271071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.071071 (E_RNA) where: Base-Base interactions energy: -415.306 where: short stacking energy: -161.213 Base-Backbone interact. energy: 1.877 local terms energy: -206.641609 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -729.215684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.215684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.215684 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -156.285 Base-Backbone interact. energy: 9.159 local terms energy: -200.480086 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -32.244 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: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -740.690760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.690760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.690760 (E_RNA) where: Base-Base interactions energy: -409.667 where: short stacking energy: -159.105 Base-Backbone interact. energy: 3.117 local terms energy: -208.140037 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -44.892 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: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -723.113322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.113322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.113322 (E_RNA) where: Base-Base interactions energy: -394.993 where: short stacking energy: -156.773 Base-Backbone interact. energy: 2.914 local terms energy: -205.034515 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -42.225 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: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -719.253938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.253938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.053938 (E_RNA) where: Base-Base interactions energy: -394.334 where: short stacking energy: -155.021 Base-Backbone interact. energy: 2.438 local terms energy: -203.157990 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -713.066925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.066925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.066925 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -153.216 Base-Backbone interact. energy: 4.876 local terms energy: -199.353934 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -44.748 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: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -719.374554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.374554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.374554 (E_RNA) where: Base-Base interactions energy: -392.964 where: short stacking energy: -150.868 Base-Backbone interact. energy: 5.531 local terms energy: -205.941844 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -46.337 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: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -751.059152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.059152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.059152 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -157.792 Base-Backbone interact. energy: 0.187 local terms energy: -205.081980 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -35.199 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: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -746.580415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.580415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.580415 (E_RNA) where: Base-Base interactions energy: -414.866 where: short stacking energy: -156.794 Base-Backbone interact. energy: 3.582 local terms energy: -209.296455 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -45.555 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -742.041121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.041121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.041121 (E_RNA) where: Base-Base interactions energy: -413.562 where: short stacking energy: -161.443 Base-Backbone interact. energy: 3.342 local terms energy: -205.821336 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -44.672 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: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -742.743079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.743079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.743079 (E_RNA) where: Base-Base interactions energy: -411.567 where: short stacking energy: -160.962 Base-Backbone interact. energy: 1.943 local terms energy: -207.119246 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -45.530 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: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -723.807827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.807827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.607827 (E_RNA) where: Base-Base interactions energy: -400.695 where: short stacking energy: -158.202 Base-Backbone interact. energy: 1.554 local terms energy: -200.467093 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -724.488746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.488746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488746 (E_RNA) where: Base-Base interactions energy: -403.875 where: short stacking energy: -154.409 Base-Backbone interact. energy: 7.880 local terms energy: -202.494442 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -41.424 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: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -727.456428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.456428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.456428 (E_RNA) where: Base-Base interactions energy: -402.073 where: short stacking energy: -154.758 Base-Backbone interact. energy: 3.335 local terms energy: -202.718105 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -43.532 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: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -720.509562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.509562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.509562 (E_RNA) where: Base-Base interactions energy: -397.097 where: short stacking energy: -155.004 Base-Backbone interact. energy: 1.991 local terms energy: -199.403413 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -40.384 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: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -725.442804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.442804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.442804 (E_RNA) where: Base-Base interactions energy: -399.343 where: short stacking energy: -156.283 Base-Backbone interact. energy: 2.381 local terms energy: -202.480447 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -44.882 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: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -718.177549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.177549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.177549 (E_RNA) where: Base-Base interactions energy: -390.724 where: short stacking energy: -149.090 Base-Backbone interact. energy: 2.047 local terms energy: -203.500015 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -32.881 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: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -751.234784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.234784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.234784 (E_RNA) where: Base-Base interactions energy: -414.977 where: short stacking energy: -151.025 Base-Backbone interact. energy: 2.962 local terms energy: -213.220101 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -45.724 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: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -739.664734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.664734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.664734 (E_RNA) where: Base-Base interactions energy: -408.837 where: short stacking energy: -158.064 Base-Backbone interact. energy: 3.214 local terms energy: -208.042277 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -32.262 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: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -737.471398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.471398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.471398 (E_RNA) where: Base-Base interactions energy: -403.740 where: short stacking energy: -155.094 Base-Backbone interact. energy: 2.668 local terms energy: -210.400097 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -44.808 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: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -730.525737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.525737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.525737 (E_RNA) where: Base-Base interactions energy: -398.544 where: short stacking energy: -155.157 Base-Backbone interact. energy: 0.646 local terms energy: -206.627398 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -43.546 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: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -725.129029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.129029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.129029 (E_RNA) where: Base-Base interactions energy: -398.249 where: short stacking energy: -154.623 Base-Backbone interact. energy: 2.072 local terms energy: -202.951985 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -39.063 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: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -739.692784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.692784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.692784 (E_RNA) where: Base-Base interactions energy: -404.887 where: short stacking energy: -146.944 Base-Backbone interact. energy: 2.735 local terms energy: -211.540129 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -33.236 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: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -724.458315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.458315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.458315 (E_RNA) where: Base-Base interactions energy: -399.487 where: short stacking energy: -150.254 Base-Backbone interact. energy: 1.930 local terms energy: -200.901245 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -31.951 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: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -721.194222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.194222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.194222 (E_RNA) where: Base-Base interactions energy: -395.332 where: short stacking energy: -152.432 Base-Backbone interact. energy: 4.410 local terms energy: -204.272027 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -33.830 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: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -724.956276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.956276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.956276 (E_RNA) where: Base-Base interactions energy: -397.595 where: short stacking energy: -154.529 Base-Backbone interact. energy: 1.681 local terms energy: -203.042340 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -33.917 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: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -723.244605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.244605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.244605 (E_RNA) where: Base-Base interactions energy: -404.900 where: short stacking energy: -149.308 Base-Backbone interact. energy: 7.838 local terms energy: -200.183179 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -41.382 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: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -752.427687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.427687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.427687 (E_RNA) where: Base-Base interactions energy: -422.279 where: short stacking energy: -154.429 Base-Backbone interact. energy: 2.874 local terms energy: -207.022747 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -43.878 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -740.850701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.850701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.850701 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -155.452 Base-Backbone interact. energy: 2.145 local terms energy: -212.300475 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -44.897 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: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -738.921192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.921192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.921192 (E_RNA) where: Base-Base interactions energy: -412.841 where: short stacking energy: -154.594 Base-Backbone interact. energy: 3.427 local terms energy: -203.506568 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -30.018 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: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -741.637785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.637785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.637785 (E_RNA) where: Base-Base interactions energy: -412.196 where: short stacking energy: -148.957 Base-Backbone interact. energy: 2.684 local terms energy: -206.125230 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -41.627 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: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -735.677376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.677376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.677376 (E_RNA) where: Base-Base interactions energy: -406.785 where: short stacking energy: -150.362 Base-Backbone interact. energy: 2.041 local terms energy: -204.932657 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -42.289 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -724.768407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.768407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.568407 (E_RNA) where: Base-Base interactions energy: -401.662 where: short stacking energy: -150.039 Base-Backbone interact. energy: 1.649 local terms energy: -200.555559 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -727.579665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.579665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.579665 (E_RNA) where: Base-Base interactions energy: -398.152 where: short stacking energy: -152.578 Base-Backbone interact. energy: 2.456 local terms energy: -205.883753 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -33.388 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: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -731.064623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.064623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.064623 (E_RNA) where: Base-Base interactions energy: -414.368 where: short stacking energy: -154.667 Base-Backbone interact. energy: 7.803 local terms energy: -198.499897 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -41.152 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: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -723.280787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.280787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.280787 (E_RNA) where: Base-Base interactions energy: -391.815 where: short stacking energy: -152.138 Base-Backbone interact. energy: 1.323 local terms energy: -206.788698 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -43.183 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: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -724.305228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.305228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305228 (E_RNA) where: Base-Base interactions energy: -402.778 where: short stacking energy: -156.075 Base-Backbone interact. energy: 2.220 local terms energy: -197.746849 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -46.690 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: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -755.076694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.076694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.076694 (E_RNA) where: Base-Base interactions energy: -421.035 where: short stacking energy: -155.361 Base-Backbone interact. energy: 1.683 local terms energy: -209.724516 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -31.154 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: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -749.108725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.108725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.108725 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -157.616 Base-Backbone interact. energy: 4.047 local terms energy: -205.665211 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -33.266 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: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -745.666415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.666415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.666415 (E_RNA) where: Base-Base interactions energy: -415.006 where: short stacking energy: -164.497 Base-Backbone interact. energy: 4.902 local terms energy: -209.562917 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -31.664 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: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -731.751616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.751616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.751616 (E_RNA) where: Base-Base interactions energy: -407.694 where: short stacking energy: -149.069 Base-Backbone interact. energy: 4.191 local terms energy: -202.248789 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -30.762 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: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -735.990837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.990837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.990837 (E_RNA) where: Base-Base interactions energy: -405.027 where: short stacking energy: -160.222 Base-Backbone interact. energy: 0.930 local terms energy: -205.893914 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -32.925 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: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -741.996838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.996838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.796838 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -154.929 Base-Backbone interact. energy: 2.531 local terms energy: -198.759129 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -725.669773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.669773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.669773 (E_RNA) where: Base-Base interactions energy: -400.315 where: short stacking energy: -157.346 Base-Backbone interact. energy: 2.430 local terms energy: -201.784737 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -44.534 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: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -731.851790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.851790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.651790 (E_RNA) where: Base-Base interactions energy: -411.941 where: short stacking energy: -153.303 Base-Backbone interact. energy: 8.171 local terms energy: -203.881390 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -723.563428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.563428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.563428 (E_RNA) where: Base-Base interactions energy: -398.115 where: short stacking energy: -159.199 Base-Backbone interact. energy: 3.605 local terms energy: -203.052930 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -46.530 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: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -720.599052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.599052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.599052 (E_RNA) where: Base-Base interactions energy: -394.789 where: short stacking energy: -138.897 Base-Backbone interact. energy: 1.614 local terms energy: -201.423363 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -38.348 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: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -755.593868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.593868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.593868 (E_RNA) where: Base-Base interactions energy: -425.941 where: short stacking energy: -158.826 Base-Backbone interact. energy: 1.611 local terms energy: -205.263303 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -32.515 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: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -746.642644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.642644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.642644 (E_RNA) where: Base-Base interactions energy: -413.442 where: short stacking energy: -162.267 Base-Backbone interact. energy: 2.940 local terms energy: -210.140335 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -44.192 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: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -741.733907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.733907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.733907 (E_RNA) where: Base-Base interactions energy: -413.921 where: short stacking energy: -155.319 Base-Backbone interact. energy: 2.443 local terms energy: -204.255569 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -43.954 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: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -733.944562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.944562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.944562 (E_RNA) where: Base-Base interactions energy: -403.472 where: short stacking energy: -157.435 Base-Backbone interact. energy: 3.999 local terms energy: -208.471546 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -44.525 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: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -731.346603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.346603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.346603 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -155.781 Base-Backbone interact. energy: 2.191 local terms energy: -198.093658 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -28.457 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: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -720.570819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.570819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.570819 (E_RNA) where: Base-Base interactions energy: -394.563 where: short stacking energy: -152.823 Base-Backbone interact. energy: 2.071 local terms energy: -202.079334 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -39.957 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: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -734.968633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.968633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.968633 (E_RNA) where: Base-Base interactions energy: -409.973 where: short stacking energy: -151.831 Base-Backbone interact. energy: 7.856 local terms energy: -206.851999 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -41.450 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: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -718.566394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.566394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.566394 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -152.887 Base-Backbone interact. energy: 2.625 local terms energy: -205.387974 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -40.704 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: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -726.303953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.303953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.303953 (E_RNA) where: Base-Base interactions energy: -402.494 where: short stacking energy: -148.370 Base-Backbone interact. energy: 2.201 local terms energy: -200.011176 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -38.521 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: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -715.081498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.081498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.081498 (E_RNA) where: Base-Base interactions energy: -392.628 where: short stacking energy: -146.425 Base-Backbone interact. energy: 2.408 local terms energy: -198.861516 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -30.671 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: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -753.358365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.358365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.358365 (E_RNA) where: Base-Base interactions energy: -422.828 where: short stacking energy: -159.326 Base-Backbone interact. energy: 3.276 local terms energy: -207.806176 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -45.846 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: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -743.457247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.457247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.457247 (E_RNA) where: Base-Base interactions energy: -413.654 where: short stacking energy: -162.524 Base-Backbone interact. energy: 1.961 local terms energy: -205.763796 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -32.953 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: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -739.872100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.872100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.872100 (E_RNA) where: Base-Base interactions energy: -409.481 where: short stacking energy: -160.161 Base-Backbone interact. energy: 1.551 local terms energy: -205.941958 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -31.234 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: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -741.166355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.166355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.166355 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -156.876 Base-Backbone interact. energy: 1.845 local terms energy: -206.415535 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -46.075 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: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -728.379023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.379023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.379023 (E_RNA) where: Base-Base interactions energy: -406.899 where: short stacking energy: -152.002 Base-Backbone interact. energy: 2.865 local terms energy: -198.344375 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -30.816 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: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -735.840677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.840677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.840677 (E_RNA) where: Base-Base interactions energy: -404.688 where: short stacking energy: -155.067 Base-Backbone interact. energy: 1.297 local terms energy: -206.450062 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -44.846 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -724.914341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.914341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.914341 (E_RNA) where: Base-Base interactions energy: -404.356 where: short stacking energy: -161.204 Base-Backbone interact. energy: 3.506 local terms energy: -198.064399 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -43.101 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: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -715.213901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.213901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.213901 (E_RNA) where: Base-Base interactions energy: -395.141 where: short stacking energy: -148.732 Base-Backbone interact. energy: 2.944 local terms energy: -197.016821 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -42.481 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: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -718.782402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.782402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.782402 (E_RNA) where: Base-Base interactions energy: -398.521 where: short stacking energy: -153.132 Base-Backbone interact. energy: 4.130 local terms energy: -198.391210 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -32.963 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: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -713.286386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.286386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.286386 (E_RNA) where: Base-Base interactions energy: -388.968 where: short stacking energy: -144.971 Base-Backbone interact. energy: 4.638 local terms energy: -202.956011 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -41.496 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: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -753.236349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.236349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.236349 (E_RNA) where: Base-Base interactions energy: -422.396 where: short stacking energy: -156.921 Base-Backbone interact. energy: 3.483 local terms energy: -208.323322 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -31.316 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: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -754.250511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.250511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.250511 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -157.771 Base-Backbone interact. energy: 1.729 local terms energy: -209.087300 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -43.986 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: 168 Temperature: 1.000000 Total energy: -743.084999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.084999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.084999 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -163.126 Base-Backbone interact. energy: 3.312 local terms energy: -207.598868 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -45.512 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: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -745.840328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.840328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.840328 (E_RNA) where: Base-Base interactions energy: -419.906 where: short stacking energy: -154.315 Base-Backbone interact. energy: 4.442 local terms energy: -204.375731 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -32.127 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: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -743.372853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.372853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.372853 (E_RNA) where: Base-Base interactions energy: -414.966 where: short stacking energy: -156.547 Base-Backbone interact. energy: 7.564 local terms energy: -209.971505 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -33.441 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: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -736.314061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.314061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.314061 (E_RNA) where: Base-Base interactions energy: -404.489 where: short stacking energy: -157.983 Base-Backbone interact. energy: 2.608 local terms energy: -208.433738 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -46.689 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: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -718.422170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.422170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.422170 (E_RNA) where: Base-Base interactions energy: -394.249 where: short stacking energy: -150.147 Base-Backbone interact. energy: 1.441 local terms energy: -199.613910 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -33.672 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: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -725.749002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.749002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.749002 (E_RNA) where: Base-Base interactions energy: -396.702 where: short stacking energy: -155.008 Base-Backbone interact. energy: 1.806 local terms energy: -204.853792 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -40.999 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: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -714.507917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.507917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.507917 (E_RNA) where: Base-Base interactions energy: -390.389 where: short stacking energy: -148.879 Base-Backbone interact. energy: 8.034 local terms energy: -206.152809 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -42.763 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: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -713.729226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.729226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.729226 (E_RNA) where: Base-Base interactions energy: -387.417 where: short stacking energy: -148.301 Base-Backbone interact. energy: 4.571 local terms energy: -204.882868 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -32.203 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: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -751.177778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.177778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.177778 (E_RNA) where: Base-Base interactions energy: -420.727 where: short stacking energy: -154.813 Base-Backbone interact. energy: 2.650 local terms energy: -207.101105 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -31.510 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: 169 Temperature: 0.950000 Total energy: -751.909864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.909864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.909864 (E_RNA) where: Base-Base interactions energy: -420.989 where: short stacking energy: -155.786 Base-Backbone interact. energy: 0.923 local terms energy: -205.843341 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -42.773 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: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -741.606404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.606404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.606404 (E_RNA) where: Base-Base interactions energy: -411.538 where: short stacking energy: -160.349 Base-Backbone interact. energy: 1.193 local terms energy: -205.261457 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -33.776 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: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -746.963498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.963498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.963498 (E_RNA) where: Base-Base interactions energy: -414.697 where: short stacking energy: -150.400 Base-Backbone interact. energy: 1.326 local terms energy: -207.591512 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -32.323 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: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -723.626286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.626286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.626286 (E_RNA) where: Base-Base interactions energy: -395.536 where: short stacking energy: -153.310 Base-Backbone interact. energy: 2.370 local terms energy: -204.460494 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -30.726 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: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -728.083671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.083671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.083671 (E_RNA) where: Base-Base interactions energy: -404.381 where: short stacking energy: -152.602 Base-Backbone interact. energy: 8.354 local terms energy: -206.056809 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -32.162 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: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -729.731010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.731010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.731010 (E_RNA) where: Base-Base interactions energy: -407.919 where: short stacking energy: -154.198 Base-Backbone interact. energy: 2.444 local terms energy: -198.256056 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -30.176 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: 169 Temperature: 1.250000 Total energy: -728.636777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.636777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.636777 (E_RNA) where: Base-Base interactions energy: -401.533 where: short stacking energy: -151.218 Base-Backbone interact. energy: 3.092 local terms energy: -204.195758 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -45.241 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: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -734.922225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.922225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.922225 (E_RNA) where: Base-Base interactions energy: -412.590 where: short stacking energy: -152.446 Base-Backbone interact. energy: 1.506 local terms energy: -197.838801 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -32.415 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: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -713.078114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.078114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.078114 (E_RNA) where: Base-Base interactions energy: -389.364 where: short stacking energy: -149.220 Base-Backbone interact. energy: 1.158 local terms energy: -198.872143 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -41.053 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: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -750.811070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.811070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.811070 (E_RNA) where: Base-Base interactions energy: -418.348 where: short stacking energy: -153.444 Base-Backbone interact. energy: 4.010 local terms energy: -210.473549 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -44.790 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: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -744.820981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.820981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.820981 (E_RNA) where: Base-Base interactions energy: -412.953 where: short stacking energy: -156.809 Base-Backbone interact. energy: 2.225 local terms energy: -208.093678 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -34.228 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: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -752.350358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.350358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.350358 (E_RNA) where: Base-Base interactions energy: -420.520 where: short stacking energy: -156.142 Base-Backbone interact. energy: 1.645 local terms energy: -207.475346 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -41.770 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: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -737.888604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.888604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.888604 (E_RNA) where: Base-Base interactions energy: -408.407 where: short stacking energy: -158.496 Base-Backbone interact. energy: 2.654 local terms energy: -206.135388 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -45.815 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: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -738.272065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.272065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.272065 (E_RNA) where: Base-Base interactions energy: -420.700 where: short stacking energy: -157.596 Base-Backbone interact. energy: 7.882 local terms energy: -199.454066 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -42.824 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: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -724.205542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.205542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.205542 (E_RNA) where: Base-Base interactions energy: -396.443 where: short stacking energy: -156.160 Base-Backbone interact. energy: 1.851 local terms energy: -203.613612 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -45.424 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: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -717.167868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.167868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.167868 (E_RNA) where: Base-Base interactions energy: -401.062 where: short stacking energy: -150.883 Base-Backbone interact. energy: 9.587 local terms energy: -199.693448 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -33.010 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: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -716.872941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.872941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.872941 (E_RNA) where: Base-Base interactions energy: -390.945 where: short stacking energy: -149.973 Base-Backbone interact. energy: 2.091 local terms energy: -202.019512 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -41.606 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: 170 Temperature: 1.300000 Total energy: -727.842883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.842883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.842883 (E_RNA) where: Base-Base interactions energy: -400.461 where: short stacking energy: -160.366 Base-Backbone interact. energy: 1.409 local terms energy: -202.790827 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -43.833 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: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -716.774256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.774256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.774256 (E_RNA) where: Base-Base interactions energy: -386.394 where: short stacking energy: -142.633 Base-Backbone interact. energy: 1.952 local terms energy: -206.332147 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -32.837 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: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -751.826050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.826050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.826050 (E_RNA) where: Base-Base interactions energy: -414.680 where: short stacking energy: -151.504 Base-Backbone interact. energy: 1.913 local terms energy: -213.059277 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -44.824 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: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -753.929358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.929358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.929358 (E_RNA) where: Base-Base interactions energy: -421.497 where: short stacking energy: -155.517 Base-Backbone interact. energy: 1.967 local terms energy: -208.399580 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -34.094 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: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -747.091509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.091509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.091509 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -159.084 Base-Backbone interact. energy: 1.951 local terms energy: -207.961959 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -32.364 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: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -737.519750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.519750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.519750 (E_RNA) where: Base-Base interactions energy: -416.860 where: short stacking energy: -152.285 Base-Backbone interact. energy: 9.062 local terms energy: -203.721830 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -30.045 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: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -735.997057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.997057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.997057 (E_RNA) where: Base-Base interactions energy: -403.715 where: short stacking energy: -156.710 Base-Backbone interact. energy: 0.684 local terms energy: -206.965603 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -45.515 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: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -728.388626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.388626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.388626 (E_RNA) where: Base-Base interactions energy: -403.891 where: short stacking energy: -153.476 Base-Backbone interact. energy: 8.929 local terms energy: -207.426149 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -43.140 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: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -731.549486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.549486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.549486 (E_RNA) where: Base-Base interactions energy: -405.105 where: short stacking energy: -155.868 Base-Backbone interact. energy: 7.797 local terms energy: -208.241647 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -33.563 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: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -719.063180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.063180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.063180 (E_RNA) where: Base-Base interactions energy: -396.594 where: short stacking energy: -155.560 Base-Backbone interact. energy: 1.841 local terms energy: -198.310931 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -39.665 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: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -715.837931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.837931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.837931 (E_RNA) where: Base-Base interactions energy: -393.521 where: short stacking energy: -146.780 Base-Backbone interact. energy: 2.198 local terms energy: -198.515211 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -41.362 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: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -726.729269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.729269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.729269 (E_RNA) where: Base-Base interactions energy: -399.648 where: short stacking energy: -152.108 Base-Backbone interact. energy: 3.658 local terms energy: -204.739359 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -41.135 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: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -752.060127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.060127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.060127 (E_RNA) where: Base-Base interactions energy: -426.462 where: short stacking energy: -160.386 Base-Backbone interact. energy: 2.123 local terms energy: -201.720825 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -42.750 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: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -749.208734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.208734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.208734 (E_RNA) where: Base-Base interactions energy: -419.582 where: short stacking energy: -154.103 Base-Backbone interact. energy: 1.778 local terms energy: -205.404921 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -32.718 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: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -745.544661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.544661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.544661 (E_RNA) where: Base-Base interactions energy: -409.495 where: short stacking energy: -158.354 Base-Backbone interact. energy: 1.019 local terms energy: -211.068339 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -35.077 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: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -719.790031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.790031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.790031 (E_RNA) where: Base-Base interactions energy: -397.229 where: short stacking energy: -146.515 Base-Backbone interact. energy: 7.862 local terms energy: -204.422548 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -40.252 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: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -732.303062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.303062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.103062 (E_RNA) where: Base-Base interactions energy: -406.075 where: short stacking energy: -154.053 Base-Backbone interact. energy: 2.911 local terms energy: -204.939811 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -731.434180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.434180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.434180 (E_RNA) where: Base-Base interactions energy: -410.977 where: short stacking energy: -158.563 Base-Backbone interact. energy: 4.327 local terms energy: -198.784393 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -43.954 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -730.087204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.087204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.887204 (E_RNA) where: Base-Base interactions energy: -404.881 where: short stacking energy: -159.107 Base-Backbone interact. energy: 2.210 local terms energy: -203.216517 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -721.511893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.511893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.511893 (E_RNA) where: Base-Base interactions energy: -393.920 where: short stacking energy: -154.708 Base-Backbone interact. energy: 1.954 local terms energy: -203.545819 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -42.675 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: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -720.987154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.987154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.987154 (E_RNA) where: Base-Base interactions energy: -395.861 where: short stacking energy: -153.688 Base-Backbone interact. energy: 0.798 local terms energy: -199.923946 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -33.902 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -714.294612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.294612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.294612 (E_RNA) where: Base-Base interactions energy: -386.371 where: short stacking energy: -151.481 Base-Backbone interact. energy: 1.804 local terms energy: -203.727417 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -43.668 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: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -756.682813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.682813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.682813 (E_RNA) where: Base-Base interactions energy: -424.808 where: short stacking energy: -157.345 Base-Backbone interact. energy: 2.695 local terms energy: -208.569963 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -42.371 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: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -747.860253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.860253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.860253 (E_RNA) where: Base-Base interactions energy: -416.034 where: short stacking energy: -159.147 Base-Backbone interact. energy: 1.807 local terms energy: -207.633414 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -30.534 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: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -753.488159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.488159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.488159 (E_RNA) where: Base-Base interactions energy: -421.936 where: short stacking energy: -157.444 Base-Backbone interact. energy: 2.177 local terms energy: -207.728491 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -43.802 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: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -732.388240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.388240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.388240 (E_RNA) where: Base-Base interactions energy: -406.360 where: short stacking energy: -155.914 Base-Backbone interact. energy: 7.927 local terms energy: -207.954634 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -42.394 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: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -724.737389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.737389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.737389 (E_RNA) where: Base-Base interactions energy: -397.358 where: short stacking energy: -155.378 Base-Backbone interact. energy: 8.170 local terms energy: -209.549276 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -44.908 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: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -740.160654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.160654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.160654 (E_RNA) where: Base-Base interactions energy: -421.808 where: short stacking energy: -155.272 Base-Backbone interact. energy: 5.257 local terms energy: -197.609408 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -44.805 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: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -743.831971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.831971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.831971 (E_RNA) where: Base-Base interactions energy: -404.133 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.364 local terms energy: -213.335719 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -34.281 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: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -724.879995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.879995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.879995 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -152.100 Base-Backbone interact. energy: 2.988 local terms energy: -193.535425 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -29.856 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: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -735.225941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.225941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.225941 (E_RNA) where: Base-Base interactions energy: -405.022 where: short stacking energy: -161.130 Base-Backbone interact. energy: 1.950 local terms energy: -206.153653 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -33.913 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: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -719.954625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.954625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.954625 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -155.004 Base-Backbone interact. energy: 5.004 local terms energy: -204.159524 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -34.411 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: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -751.179971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.179971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.179971 (E_RNA) where: Base-Base interactions energy: -415.326 where: short stacking energy: -160.069 Base-Backbone interact. energy: 2.360 local terms energy: -212.214044 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -45.107 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: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -755.673743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.673743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.673743 (E_RNA) where: Base-Base interactions energy: -423.122 where: short stacking energy: -151.779 Base-Backbone interact. energy: 1.959 local terms energy: -208.510677 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -41.262 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: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -752.411054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.411054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.411054 (E_RNA) where: Base-Base interactions energy: -421.275 where: short stacking energy: -157.214 Base-Backbone interact. energy: 3.852 local terms energy: -208.988116 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -33.618 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: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -729.568929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.568929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.568929 (E_RNA) where: Base-Base interactions energy: -402.897 where: short stacking energy: -158.471 Base-Backbone interact. energy: 8.082 local terms energy: -208.754161 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -43.816 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: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -724.593278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.593278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.593278 (E_RNA) where: Base-Base interactions energy: -401.460 where: short stacking energy: -154.391 Base-Backbone interact. energy: 2.976 local terms energy: -200.108785 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -28.186 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: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -726.983151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.983151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.983151 (E_RNA) where: Base-Base interactions energy: -399.885 where: short stacking energy: -155.901 Base-Backbone interact. energy: 2.112 local terms energy: -203.210327 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -46.339 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: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -731.785302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.785302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.785302 (E_RNA) where: Base-Base interactions energy: -408.936 where: short stacking energy: -159.968 Base-Backbone interact. energy: 2.420 local terms energy: -199.268883 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -29.237 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: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -720.996705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.996705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.996705 (E_RNA) where: Base-Base interactions energy: -391.980 where: short stacking energy: -154.033 Base-Backbone interact. energy: 1.717 local terms energy: -204.734138 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -34.596 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: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -725.142417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.142417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.942417 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -157.048 Base-Backbone interact. energy: 6.570 local terms energy: -201.995946 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -725.518350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.518350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.518350 (E_RNA) where: Base-Base interactions energy: -403.674 where: short stacking energy: -152.614 Base-Backbone interact. energy: 1.981 local terms energy: -197.825370 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -40.227 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: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -749.704674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.704674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.704674 (E_RNA) where: Base-Base interactions energy: -422.212 where: short stacking energy: -157.204 Base-Backbone interact. energy: 2.661 local terms energy: -204.154576 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -43.802 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: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -743.799546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.799546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.799546 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -150.146 Base-Backbone interact. energy: 2.732 local terms energy: -205.248713 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -43.194 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: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -753.649654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.649654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.649654 (E_RNA) where: Base-Base interactions energy: -423.393 where: short stacking energy: -152.940 Base-Backbone interact. energy: 2.697 local terms energy: -206.953774 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -29.352 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: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -733.723847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.723847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.723847 (E_RNA) where: Base-Base interactions energy: -412.689 where: short stacking energy: -153.956 Base-Backbone interact. energy: 7.768 local terms energy: -202.802846 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -30.936 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: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -724.918281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.918281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.918281 (E_RNA) where: Base-Base interactions energy: -400.743 where: short stacking energy: -156.041 Base-Backbone interact. energy: 1.792 local terms energy: -199.967112 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -43.799 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: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -722.606504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.606504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.606504 (E_RNA) where: Base-Base interactions energy: -402.033 where: short stacking energy: -156.117 Base-Backbone interact. energy: 9.102 local terms energy: -203.675746 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -44.977 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: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -732.876622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.876622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.876622 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -156.069 Base-Backbone interact. energy: 1.839 local terms energy: -205.245318 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -44.575 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: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -712.197371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.197371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.197371 (E_RNA) where: Base-Base interactions energy: -391.363 where: short stacking energy: -152.070 Base-Backbone interact. energy: 6.514 local terms energy: -201.347729 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -42.376 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: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -715.519765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.519765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.319765 (E_RNA) where: Base-Base interactions energy: -389.918 where: short stacking energy: -151.392 Base-Backbone interact. energy: 1.794 local terms energy: -203.196422 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -716.728363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.728363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.728363 (E_RNA) where: Base-Base interactions energy: -391.214 where: short stacking energy: -150.000 Base-Backbone interact. energy: 1.678 local terms energy: -201.192441 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -32.546 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: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -757.221102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.221102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.221102 (E_RNA) where: Base-Base interactions energy: -429.168 where: short stacking energy: -160.688 Base-Backbone interact. energy: 1.822 local terms energy: -203.875135 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -44.831 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: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -745.227246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.227246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.227246 (E_RNA) where: Base-Base interactions energy: -414.104 where: short stacking energy: -161.563 Base-Backbone interact. energy: 1.607 local terms energy: -206.730131 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -44.936 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: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -752.052506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.052506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.052506 (E_RNA) where: Base-Base interactions energy: -419.900 where: short stacking energy: -158.767 Base-Backbone interact. energy: 1.500 local terms energy: -207.652906 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -43.065 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: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -742.302288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.302288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.102288 (E_RNA) where: Base-Base interactions energy: -426.043 where: short stacking energy: -155.069 Base-Backbone interact. energy: 7.766 local terms energy: -199.826020 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -746.296363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.296363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.296363 (E_RNA) where: Base-Base interactions energy: -419.543 where: short stacking energy: -162.265 Base-Backbone interact. energy: 4.315 local terms energy: -205.068814 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -45.209 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: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -716.601570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.601570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.601570 (E_RNA) where: Base-Base interactions energy: -396.241 where: short stacking energy: -154.857 Base-Backbone interact. energy: 1.826 local terms energy: -196.186793 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -28.240 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: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -736.483588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.483588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.483588 (E_RNA) where: Base-Base interactions energy: -411.472 where: short stacking energy: -156.858 Base-Backbone interact. energy: 7.726 local terms energy: -206.737381 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -44.156 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: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -723.288579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.288579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.288579 (E_RNA) where: Base-Base interactions energy: -403.700 where: short stacking energy: -152.537 Base-Backbone interact. energy: 7.992 local terms energy: -201.581419 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -30.956 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: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -725.227877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.227877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.227877 (E_RNA) where: Base-Base interactions energy: -401.267 where: short stacking energy: -161.304 Base-Backbone interact. energy: 3.609 local terms energy: -201.569677 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -45.505 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: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -718.775122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.775122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.775122 (E_RNA) where: Base-Base interactions energy: -397.021 where: short stacking energy: -148.231 Base-Backbone interact. energy: 9.160 local terms energy: -204.914036 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -41.839 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: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -754.111361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.111361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.111361 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -158.016 Base-Backbone interact. energy: 1.499 local terms energy: -208.756954 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -34.056 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: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -749.238387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.238387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.238387 (E_RNA) where: Base-Base interactions energy: -426.382 where: short stacking energy: -159.307 Base-Backbone interact. energy: 1.305 local terms energy: -198.161493 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -42.179 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: 177 Temperature: 1.000000 Total energy: -734.943694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.943694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.943694 (E_RNA) where: Base-Base interactions energy: -403.326 where: short stacking energy: -156.734 Base-Backbone interact. energy: 1.835 local terms energy: -207.453024 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -30.629 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: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -749.478572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.478572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.478572 (E_RNA) where: Base-Base interactions energy: -419.005 where: short stacking energy: -154.219 Base-Backbone interact. energy: 2.657 local terms energy: -207.130753 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -46.065 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: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -744.186072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.186072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.186072 (E_RNA) where: Base-Base interactions energy: -420.825 where: short stacking energy: -154.784 Base-Backbone interact. energy: 7.695 local terms energy: -205.056656 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -33.985 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: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -728.667181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.667181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.667181 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -157.861 Base-Backbone interact. energy: 7.936 local terms energy: -203.427251 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -44.673 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: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -731.989548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.989548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.989548 (E_RNA) where: Base-Base interactions energy: -400.612 where: short stacking energy: -156.973 Base-Backbone interact. energy: 3.371 local terms energy: -208.748711 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -45.336 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: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -726.645759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.645759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.645759 (E_RNA) where: Base-Base interactions energy: -397.618 where: short stacking energy: -150.969 Base-Backbone interact. energy: 2.283 local terms energy: -205.310342 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -34.334 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: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -724.935144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.935144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.935144 (E_RNA) where: Base-Base interactions energy: -411.783 where: short stacking energy: -154.431 Base-Backbone interact. energy: 10.478 local terms energy: -197.630647 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -30.682 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: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -719.369664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.369664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.369664 (E_RNA) where: Base-Base interactions energy: -389.180 where: short stacking energy: -148.903 Base-Backbone interact. energy: 2.029 local terms energy: -206.219413 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -45.186 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: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -751.647818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.647818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.647818 (E_RNA) where: Base-Base interactions energy: -422.405 where: short stacking energy: -153.988 Base-Backbone interact. energy: 2.323 local terms energy: -205.565408 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -30.922 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: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -749.563151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.563151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.563151 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -161.595 Base-Backbone interact. energy: 0.832 local terms energy: -208.137603 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -45.682 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: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -748.517946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.517946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.517946 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -158.608 Base-Backbone interact. energy: 7.541 local terms energy: -207.101182 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -33.672 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: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -733.653367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.653367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.653367 (E_RNA) where: Base-Base interactions energy: -407.660 where: short stacking energy: -158.107 Base-Backbone interact. energy: 1.189 local terms energy: -201.182148 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -43.496 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: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -731.781118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.781118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.781118 (E_RNA) where: Base-Base interactions energy: -412.468 where: short stacking energy: -150.161 Base-Backbone interact. energy: 9.332 local terms energy: -202.645272 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -41.711 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: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -741.464832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.464832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.464832 (E_RNA) where: Base-Base interactions energy: -417.394 where: short stacking energy: -155.621 Base-Backbone interact. energy: 7.505 local terms energy: -205.576199 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -32.262 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: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -722.035486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.035486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.035486 (E_RNA) where: Base-Base interactions energy: -397.051 where: short stacking energy: -152.843 Base-Backbone interact. energy: 8.747 local terms energy: -207.732404 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -34.378 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: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -726.583419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.583419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.583419 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -152.951 Base-Backbone interact. energy: 4.904 local terms energy: -205.342891 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -42.677 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: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -723.500271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.500271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.500271 (E_RNA) where: Base-Base interactions energy: -400.907 where: short stacking energy: -160.481 Base-Backbone interact. energy: 7.919 local terms energy: -204.511743 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -31.219 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: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -722.030412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.030412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.030412 (E_RNA) where: Base-Base interactions energy: -399.651 where: short stacking energy: -156.131 Base-Backbone interact. energy: 1.793 local terms energy: -198.171977 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -31.157 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: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -754.781469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.781469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.781469 (E_RNA) where: Base-Base interactions energy: -420.257 where: short stacking energy: -157.961 Base-Backbone interact. energy: 2.778 local terms energy: -211.303033 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -33.307 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: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -742.198451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.198451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.198451 (E_RNA) where: Base-Base interactions energy: -410.788 where: short stacking energy: -159.033 Base-Backbone interact. energy: 3.424 local terms energy: -208.833854 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -47.827 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: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -749.986678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.986678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.986678 (E_RNA) where: Base-Base interactions energy: -418.667 where: short stacking energy: -164.554 Base-Backbone interact. energy: 2.374 local terms energy: -207.692835 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -46.061 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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -731.970874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.970874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.970874 (E_RNA) where: Base-Base interactions energy: -402.918 where: short stacking energy: -158.686 Base-Backbone interact. energy: 1.790 local terms energy: -204.842657 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -33.370 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: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -741.415956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.415956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.415956 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -152.636 Base-Backbone interact. energy: 7.745 local terms energy: -206.719783 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -33.422 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: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -726.645463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.645463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.645463 (E_RNA) where: Base-Base interactions energy: -401.335 where: short stacking energy: -155.235 Base-Backbone interact. energy: 6.864 local terms energy: -206.175259 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -33.745 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: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -732.631661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.631661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.631661 (E_RNA) where: Base-Base interactions energy: -412.468 where: short stacking energy: -161.758 Base-Backbone interact. energy: 9.830 local terms energy: -203.993099 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -31.580 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: 179 Temperature: 1.250000 Total energy: -717.138896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.138896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.138896 (E_RNA) where: Base-Base interactions energy: -397.752 where: short stacking energy: -153.036 Base-Backbone interact. energy: 7.091 local terms energy: -200.477998 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -42.423 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: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -726.024822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.024822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.024822 (E_RNA) where: Base-Base interactions energy: -402.029 where: short stacking energy: -147.580 Base-Backbone interact. energy: 5.764 local terms energy: -203.759492 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -33.941 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: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -711.951548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.951548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.951548 (E_RNA) where: Base-Base interactions energy: -389.209 where: short stacking energy: -150.815 Base-Backbone interact. energy: 2.839 local terms energy: -199.581115 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -30.577 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: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -749.694865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.694865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.694865 (E_RNA) where: Base-Base interactions energy: -426.289 where: short stacking energy: -156.863 Base-Backbone interact. energy: 4.074 local terms energy: -201.480053 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -32.322 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: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -736.725965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.725965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.725965 (E_RNA) where: Base-Base interactions energy: -408.128 where: short stacking energy: -156.278 Base-Backbone interact. energy: 4.983 local terms energy: -207.581007 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -32.677 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: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -740.351701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.351701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.351701 (E_RNA) where: Base-Base interactions energy: -414.335 where: short stacking energy: -149.803 Base-Backbone interact. energy: 5.067 local terms energy: -205.083248 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -44.235 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: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -749.826207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.826207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.826207 (E_RNA) where: Base-Base interactions energy: -419.446 where: short stacking energy: -157.612 Base-Backbone interact. energy: 3.053 local terms energy: -207.434146 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -44.455 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: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -745.317247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.317247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.317247 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -156.450 Base-Backbone interact. energy: 4.068 local terms energy: -204.667056 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -44.981 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: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -731.828075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.828075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.828075 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -149.653 Base-Backbone interact. energy: 7.521 local terms energy: -206.819715 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -41.505 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: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -726.791162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.791162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.791162 (E_RNA) where: Base-Base interactions energy: -408.707 where: short stacking energy: -158.736 Base-Backbone interact. energy: 7.900 local terms energy: -199.983334 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -41.945 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -715.389186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.389186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.389186 (E_RNA) where: Base-Base interactions energy: -395.981 where: short stacking energy: -152.870 Base-Backbone interact. energy: 9.455 local terms energy: -202.863213 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -31.072 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: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -713.666471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.666471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.666471 (E_RNA) where: Base-Base interactions energy: -393.953 where: short stacking energy: -151.210 Base-Backbone interact. energy: 8.317 local terms energy: -202.030923 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -34.127 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: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -729.867116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.867116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.867116 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -150.940 Base-Backbone interact. energy: 5.929 local terms energy: -199.194440 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -40.639 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: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -751.131583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.131583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.131583 (E_RNA) where: Base-Base interactions energy: -424.951 where: short stacking energy: -154.957 Base-Backbone interact. energy: 2.429 local terms energy: -202.609825 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -44.235 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: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -743.863898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.863898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.863898 (E_RNA) where: Base-Base interactions energy: -408.388 where: short stacking energy: -152.555 Base-Backbone interact. energy: 2.520 local terms energy: -211.996317 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -33.412 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: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -730.792134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.792134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.792134 (E_RNA) where: Base-Base interactions energy: -403.683 where: short stacking energy: -153.683 Base-Backbone interact. energy: 1.382 local terms energy: -202.491031 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -40.701 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: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -743.357715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.357715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.357715 (E_RNA) where: Base-Base interactions energy: -417.272 where: short stacking energy: -159.972 Base-Backbone interact. energy: 4.630 local terms energy: -204.715853 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -31.763 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: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -736.869996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.869996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.869996 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -156.644 Base-Backbone interact. energy: 3.971 local terms energy: -208.815774 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -31.900 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: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -725.890532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.890532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.890532 (E_RNA) where: Base-Base interactions energy: -400.651 where: short stacking energy: -155.214 Base-Backbone interact. energy: 3.356 local terms energy: -202.595668 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -46.290 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: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -725.244901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.244901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.244901 (E_RNA) where: Base-Base interactions energy: -403.089 where: short stacking energy: -151.837 Base-Backbone interact. energy: 7.796 local terms energy: -203.951643 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -30.203 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: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -727.044291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.044291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.044291 (E_RNA) where: Base-Base interactions energy: -397.934 where: short stacking energy: -149.543 Base-Backbone interact. energy: 3.791 local terms energy: -206.900764 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -42.460 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: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -719.529145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.529145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.529145 (E_RNA) where: Base-Base interactions energy: -392.418 where: short stacking energy: -145.851 Base-Backbone interact. energy: 1.929 local terms energy: -203.040535 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -40.902 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: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -710.737377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.737377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.537377 (E_RNA) where: Base-Base interactions energy: -392.741 where: short stacking energy: -152.484 Base-Backbone interact. energy: 4.757 local terms energy: -198.553523 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -40.086 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: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -748.062258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.062258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.062258 (E_RNA) where: Base-Base interactions energy: -422.523 where: short stacking energy: -152.178 Base-Backbone interact. energy: 3.546 local terms energy: -203.084823 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -29.699 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: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -756.342333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.342333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.342333 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -159.741 Base-Backbone interact. energy: 1.957 local terms energy: -207.365158 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -32.842 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: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -749.902734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.902734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.902734 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -155.999 Base-Backbone interact. energy: 2.253 local terms energy: -205.678768 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -43.116 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: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -730.403824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.403824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.203824 (E_RNA) where: Base-Base interactions energy: -405.336 where: short stacking energy: -157.657 Base-Backbone interact. energy: 2.184 local terms energy: -203.051807 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -741.915537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.915537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.915537 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -159.718 Base-Backbone interact. energy: 7.196 local terms energy: -208.827544 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -43.140 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: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -728.046015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.046015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.046015 (E_RNA) where: Base-Base interactions energy: -402.483 where: short stacking energy: -157.456 Base-Backbone interact. energy: 2.948 local terms energy: -202.510952 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -31.604 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: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -726.485330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.485330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.285330 (E_RNA) where: Base-Base interactions energy: -399.518 where: short stacking energy: -154.886 Base-Backbone interact. energy: 4.279 local terms energy: -207.046971 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -711.295147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.295147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.295147 (E_RNA) where: Base-Base interactions energy: -385.972 where: short stacking energy: -147.152 Base-Backbone interact. energy: 6.647 local terms energy: -205.969907 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -34.602 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: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -723.119114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.119114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119114 (E_RNA) where: Base-Base interactions energy: -392.289 where: short stacking energy: -153.275 Base-Backbone interact. energy: 1.792 local terms energy: -206.622055 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -31.874 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: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -722.859704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.859704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.859704 (E_RNA) where: Base-Base interactions energy: -401.195 where: short stacking energy: -143.773 Base-Backbone interact. energy: 5.022 local terms energy: -200.686709 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -38.270 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: 183 Temperature: 0.900000 Total energy: -743.163054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.163054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.163054 (E_RNA) where: Base-Base interactions energy: -402.327 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.204 local terms energy: -214.631683 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -33.612 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: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -752.377611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.377611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.377611 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -156.459 Base-Backbone interact. energy: 1.735 local terms energy: -205.118627 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -44.265 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: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -748.166619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.166619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.166619 (E_RNA) where: Base-Base interactions energy: -421.053 where: short stacking energy: -157.458 Base-Backbone interact. energy: 4.149 local terms energy: -205.262600 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -44.156 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: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -728.296785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.296785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.296785 (E_RNA) where: Base-Base interactions energy: -406.624 where: short stacking energy: -162.327 Base-Backbone interact. energy: 7.672 local terms energy: -203.344939 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -45.877 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: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -732.065511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.065511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.065511 (E_RNA) where: Base-Base interactions energy: -407.929 where: short stacking energy: -151.959 Base-Backbone interact. energy: 2.782 local terms energy: -200.919035 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -27.696 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: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -728.378219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.378219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.378219 (E_RNA) where: Base-Base interactions energy: -401.254 where: short stacking energy: -157.902 Base-Backbone interact. energy: 2.427 local terms energy: -203.550701 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -31.321 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: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -724.458171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.458171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.458171 (E_RNA) where: Base-Base interactions energy: -392.419 where: short stacking energy: -146.323 Base-Backbone interact. energy: 1.195 local terms energy: -207.234607 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -33.286 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: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -728.779556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.779556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.579556 (E_RNA) where: Base-Base interactions energy: -405.192 where: short stacking energy: -159.344 Base-Backbone interact. energy: 3.934 local terms energy: -203.321829 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -715.449527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.449527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.449527 (E_RNA) where: Base-Base interactions energy: -392.918 where: short stacking energy: -152.133 Base-Backbone interact. energy: 7.696 local terms energy: -204.228288 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -39.995 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: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -718.486783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.486783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.486783 (E_RNA) where: Base-Base interactions energy: -393.067 where: short stacking energy: -142.238 Base-Backbone interact. energy: 1.868 local terms energy: -201.287289 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -40.641 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: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -747.804575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.804575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.804575 (E_RNA) where: Base-Base interactions energy: -418.122 where: short stacking energy: -156.204 Base-Backbone interact. energy: 2.010 local terms energy: -205.692009 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -44.734 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: 184 Temperature: 0.950000 Total energy: -737.916521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.916521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.916521 (E_RNA) where: Base-Base interactions energy: -404.719 where: short stacking energy: -159.736 Base-Backbone interact. energy: 1.931 local terms energy: -209.128617 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -44.127 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: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -751.418785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.418785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.418785 (E_RNA) where: Base-Base interactions energy: -417.750 where: short stacking energy: -152.923 Base-Backbone interact. energy: 1.937 local terms energy: -209.605401 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -43.424 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: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -728.485115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.485115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.485115 (E_RNA) where: Base-Base interactions energy: -404.061 where: short stacking energy: -160.770 Base-Backbone interact. energy: 9.192 local terms energy: -207.616587 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -44.661 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: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -729.590786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.590786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.390786 (E_RNA) where: Base-Base interactions energy: -395.336 where: short stacking energy: -154.944 Base-Backbone interact. energy: 2.051 local terms energy: -212.105569 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -731.215721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.215721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.215721 (E_RNA) where: Base-Base interactions energy: -402.230 where: short stacking energy: -152.081 Base-Backbone interact. energy: 3.313 local terms energy: -206.297999 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -39.194 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: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -730.794291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.794291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.794291 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -159.999 Base-Backbone interact. energy: 3.548 local terms energy: -201.172730 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -30.439 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: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -725.416620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.416620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.416620 (E_RNA) where: Base-Base interactions energy: -394.683 where: short stacking energy: -150.913 Base-Backbone interact. energy: 3.172 local terms energy: -207.905866 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -46.063 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: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -724.437820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.437820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.437820 (E_RNA) where: Base-Base interactions energy: -408.746 where: short stacking energy: -154.972 Base-Backbone interact. energy: 8.347 local terms energy: -198.038969 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -42.464 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: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -726.249667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.249667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.249667 (E_RNA) where: Base-Base interactions energy: -398.244 where: short stacking energy: -156.768 Base-Backbone interact. energy: 1.000 local terms energy: -203.006168 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -32.531 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: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -753.127895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.127895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.127895 (E_RNA) where: Base-Base interactions energy: -419.813 where: short stacking energy: -159.498 Base-Backbone interact. energy: 1.864 local terms energy: -209.178818 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -33.264 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: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -751.283309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.283309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.283309 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -156.827 Base-Backbone interact. energy: 1.892 local terms energy: -203.876753 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -30.225 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: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -742.972847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.972847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.972847 (E_RNA) where: Base-Base interactions energy: -415.445 where: short stacking energy: -154.159 Base-Backbone interact. energy: 2.117 local terms energy: -203.644610 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -30.686 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: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -736.391876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.391876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.391876 (E_RNA) where: Base-Base interactions energy: -414.879 where: short stacking energy: -160.278 Base-Backbone interact. energy: 4.707 local terms energy: -200.220387 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -43.458 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: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -736.407580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.407580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.407580 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -157.028 Base-Backbone interact. energy: 1.250 local terms energy: -205.722934 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -44.157 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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -728.077994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.077994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.077994 (E_RNA) where: Base-Base interactions energy: -403.318 where: short stacking energy: -154.804 Base-Backbone interact. energy: 4.181 local terms energy: -202.940448 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -45.095 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: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -726.605958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.605958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.605958 (E_RNA) where: Base-Base interactions energy: -400.582 where: short stacking energy: -158.759 Base-Backbone interact. energy: 7.187 local terms energy: -207.210689 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -44.700 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: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -723.817301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.817301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.817301 (E_RNA) where: Base-Base interactions energy: -402.342 where: short stacking energy: -150.236 Base-Backbone interact. energy: 7.884 local terms energy: -203.359477 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -31.410 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: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -721.853966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.853966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.853966 (E_RNA) where: Base-Base interactions energy: -400.253 where: short stacking energy: -158.866 Base-Backbone interact. energy: 3.472 local terms energy: -199.072836 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -30.925 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: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -718.893869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.893869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.893869 (E_RNA) where: Base-Base interactions energy: -397.212 where: short stacking energy: -146.830 Base-Backbone interact. energy: 3.664 local terms energy: -199.346368 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -43.846 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: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -750.478196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.478196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.478196 (E_RNA) where: Base-Base interactions energy: -418.768 where: short stacking energy: -158.999 Base-Backbone interact. energy: 2.109 local terms energy: -207.819798 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -748.365675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.365675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.365675 (E_RNA) where: Base-Base interactions energy: -427.317 where: short stacking energy: -156.039 Base-Backbone interact. energy: 2.068 local terms energy: -197.116555 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -30.919 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: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -734.726674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.726674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.726674 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -152.532 Base-Backbone interact. energy: 3.155 local terms energy: -207.421021 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -48.171 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: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -747.798825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.798825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.798825 (E_RNA) where: Base-Base interactions energy: -422.129 where: short stacking energy: -157.776 Base-Backbone interact. energy: 1.891 local terms energy: -201.560023 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -43.413 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: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -730.120538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.120538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.120538 (E_RNA) where: Base-Base interactions energy: -402.229 where: short stacking energy: -159.739 Base-Backbone interact. energy: 1.904 local terms energy: -203.795157 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -32.140 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: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -718.614598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.614598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.614598 (E_RNA) where: Base-Base interactions energy: -391.557 where: short stacking energy: -154.537 Base-Backbone interact. energy: 7.856 local terms energy: -208.913877 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -44.277 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: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -722.765083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.765083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.765083 (E_RNA) where: Base-Base interactions energy: -396.445 where: short stacking energy: -159.416 Base-Backbone interact. energy: 4.895 local terms energy: -205.215130 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -32.977 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: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -721.037418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.037418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.037418 (E_RNA) where: Base-Base interactions energy: -390.485 where: short stacking energy: -149.986 Base-Backbone interact. energy: 3.735 local terms energy: -208.287142 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -45.078 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: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -728.212629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.212629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.212629 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -160.148 Base-Backbone interact. energy: 2.390 local terms energy: -197.379714 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -31.089 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: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -718.131047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.131047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131047 (E_RNA) where: Base-Base interactions energy: -388.749 where: short stacking energy: -151.120 Base-Backbone interact. energy: 5.268 local terms energy: -208.650523 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -31.870 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: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -754.258818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.258818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.258818 (E_RNA) where: Base-Base interactions energy: -423.962 where: short stacking energy: -155.596 Base-Backbone interact. energy: 2.094 local terms energy: -206.390593 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -30.048 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: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -744.166871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.166871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.166871 (E_RNA) where: Base-Base interactions energy: -410.323 where: short stacking energy: -149.423 Base-Backbone interact. energy: 3.065 local terms energy: -210.909667 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -34.492 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: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -741.687583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.687583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.687583 (E_RNA) where: Base-Base interactions energy: -414.269 where: short stacking energy: -151.572 Base-Backbone interact. energy: 9.636 local terms energy: -211.054889 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -41.736 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: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -749.517072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.517072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.517072 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -164.202 Base-Backbone interact. energy: 2.417 local terms energy: -205.130997 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -29.851 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: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -735.285934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.285934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.285934 (E_RNA) where: Base-Base interactions energy: -407.828 where: short stacking energy: -162.337 Base-Backbone interact. energy: 1.750 local terms energy: -203.207289 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -47.160 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: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -731.034644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.034644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.034644 (E_RNA) where: Base-Base interactions energy: -403.395 where: short stacking energy: -155.933 Base-Backbone interact. energy: 1.217 local terms energy: -202.856442 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -28.548 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: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -717.503564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.503564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.503564 (E_RNA) where: Base-Base interactions energy: -395.088 where: short stacking energy: -155.664 Base-Backbone interact. energy: 8.919 local terms energy: -205.334640 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -44.304 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: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -735.484354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.484354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.484354 (E_RNA) where: Base-Base interactions energy: -410.118 where: short stacking energy: -156.049 Base-Backbone interact. energy: 5.064 local terms energy: -204.430602 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -32.787 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: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -719.607501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.607501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.607501 (E_RNA) where: Base-Base interactions energy: -397.116 where: short stacking energy: -153.273 Base-Backbone interact. energy: 5.535 local terms energy: -202.027079 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -45.923 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: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -718.501231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.501231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.501231 (E_RNA) where: Base-Base interactions energy: -401.595 where: short stacking energy: -156.366 Base-Backbone interact. energy: 7.653 local terms energy: -198.559405 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -44.642 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: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -741.605686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.605686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.605686 (E_RNA) where: Base-Base interactions energy: -411.322 where: short stacking energy: -152.489 Base-Backbone interact. energy: 2.367 local terms energy: -206.650248 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -34.174 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: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -750.201869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.201869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.201869 (E_RNA) where: Base-Base interactions energy: -416.149 where: short stacking energy: -162.302 Base-Backbone interact. energy: 1.943 local terms energy: -209.996374 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -33.001 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: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -746.401877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.401877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.401877 (E_RNA) where: Base-Base interactions energy: -416.729 where: short stacking energy: -154.591 Base-Backbone interact. energy: 1.431 local terms energy: -205.104072 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -44.536 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: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -740.378294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.378294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.378294 (E_RNA) where: Base-Base interactions energy: -411.430 where: short stacking energy: -154.744 Base-Backbone interact. energy: 7.766 local terms energy: -210.713870 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -34.096 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: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -727.128202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.128202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.128202 (E_RNA) where: Base-Base interactions energy: -397.002 where: short stacking energy: -156.506 Base-Backbone interact. energy: 2.148 local terms energy: -206.274292 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -33.793 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: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -724.938243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.938243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.938243 (E_RNA) where: Base-Base interactions energy: -397.760 where: short stacking energy: -157.786 Base-Backbone interact. energy: 1.076 local terms energy: -202.254086 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -44.441 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: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -731.584943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.584943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.584943 (E_RNA) where: Base-Base interactions energy: -405.168 where: short stacking energy: -150.741 Base-Backbone interact. energy: 2.991 local terms energy: -203.408126 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -40.896 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: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -724.276588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.276588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.276588 (E_RNA) where: Base-Base interactions energy: -396.312 where: short stacking energy: -152.975 Base-Backbone interact. energy: 1.968 local terms energy: -203.932595 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -29.447 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: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -716.818267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.818267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.818267 (E_RNA) where: Base-Base interactions energy: -403.013 where: short stacking energy: -153.223 Base-Backbone interact. energy: 10.822 local terms energy: -198.627332 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -30.376 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: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -720.499745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.499745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.499745 (E_RNA) where: Base-Base interactions energy: -398.701 where: short stacking energy: -152.128 Base-Backbone interact. energy: 1.043 local terms energy: -196.841200 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -30.608 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: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -734.150139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.150139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.150139 (E_RNA) where: Base-Base interactions energy: -409.308 where: short stacking energy: -152.637 Base-Backbone interact. energy: 3.214 local terms energy: -202.055716 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -31.239 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: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -752.820473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.820473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.820473 (E_RNA) where: Base-Base interactions energy: -423.660 where: short stacking energy: -159.639 Base-Backbone interact. energy: 3.045 local terms energy: -206.205077 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -46.126 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: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -746.358576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.358576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.358576 (E_RNA) where: Base-Base interactions energy: -416.641 where: short stacking energy: -160.520 Base-Backbone interact. energy: 1.863 local terms energy: -205.580424 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -32.008 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: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -731.740325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.740325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.740325 (E_RNA) where: Base-Base interactions energy: -397.524 where: short stacking energy: -160.611 Base-Backbone interact. energy: 3.462 local terms energy: -211.678004 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -31.352 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: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -740.411296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.411296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.411296 (E_RNA) where: Base-Base interactions energy: -411.423 where: short stacking energy: -160.781 Base-Backbone interact. energy: 5.168 local terms energy: -208.156314 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -46.119 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: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -737.215549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.215549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.215549 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -157.551 Base-Backbone interact. energy: 5.599 local terms energy: -201.114509 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -31.347 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: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -722.625123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.625123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.625123 (E_RNA) where: Base-Base interactions energy: -392.573 where: short stacking energy: -150.298 Base-Backbone interact. energy: 2.342 local terms energy: -206.394599 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -33.574 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: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -736.484697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.484697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.484697 (E_RNA) where: Base-Base interactions energy: -413.735 where: short stacking energy: -158.798 Base-Backbone interact. energy: 9.716 local terms energy: -206.465666 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -30.992 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: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -721.278941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.278941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.278941 (E_RNA) where: Base-Base interactions energy: -404.398 where: short stacking energy: -148.059 Base-Backbone interact. energy: 9.162 local terms energy: -200.043619 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -32.873 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: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -724.953553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.953553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.953553 (E_RNA) where: Base-Base interactions energy: -407.306 where: short stacking energy: -149.054 Base-Backbone interact. energy: 4.119 local terms energy: -195.766292 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -42.835 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: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -747.507750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.507750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.507750 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -157.624 Base-Backbone interact. energy: 1.867 local terms energy: -206.695230 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -41.715 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: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -737.212963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.212963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.212963 (E_RNA) where: Base-Base interactions energy: -405.140 where: short stacking energy: -162.059 Base-Backbone interact. energy: 1.909 local terms energy: -207.982575 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -33.611 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: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -735.415953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.415953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.415953 (E_RNA) where: Base-Base interactions energy: -402.130 where: short stacking energy: -160.295 Base-Backbone interact. energy: 2.564 local terms energy: -209.849619 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -46.250 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: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -741.908870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.908870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.908870 (E_RNA) where: Base-Base interactions energy: -410.542 where: short stacking energy: -158.603 Base-Backbone interact. energy: 1.803 local terms energy: -207.169659 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -31.292 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: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -742.553145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.553145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.553145 (E_RNA) where: Base-Base interactions energy: -413.414 where: short stacking energy: -158.936 Base-Backbone interact. energy: 5.469 local terms energy: -208.608137 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -45.436 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: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -736.308906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.308906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.308906 (E_RNA) where: Base-Base interactions energy: -405.991 where: short stacking energy: -146.063 Base-Backbone interact. energy: 3.980 local terms energy: -208.297946 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -41.819 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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -725.324480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.324480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.324480 (E_RNA) where: Base-Base interactions energy: -403.668 where: short stacking energy: -151.116 Base-Backbone interact. energy: 7.694 local terms energy: -203.350190 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -38.650 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: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -732.490787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.490787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.490787 (E_RNA) where: Base-Base interactions energy: -407.387 where: short stacking energy: -157.748 Base-Backbone interact. energy: 1.910 local terms energy: -201.013722 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -32.909 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: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -722.696447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.696447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.696447 (E_RNA) where: Base-Base interactions energy: -392.015 where: short stacking energy: -151.711 Base-Backbone interact. energy: 1.701 local terms energy: -206.381897 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -43.571 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: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -718.972035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.972035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.972035 (E_RNA) where: Base-Base interactions energy: -388.766 where: short stacking energy: -146.790 Base-Backbone interact. energy: 3.794 local terms energy: -207.999943 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -44.975 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: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -751.824381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.824381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.824381 (E_RNA) where: Base-Base interactions energy: -426.254 where: short stacking energy: -158.291 Base-Backbone interact. energy: 3.525 local terms energy: -203.094918 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -45.516 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -731.411247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.411247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.411247 (E_RNA) where: Base-Base interactions energy: -405.330 where: short stacking energy: -163.253 Base-Backbone interact. energy: 7.272 local terms energy: -207.353418 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -46.708 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: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -738.766724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.766724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.766724 (E_RNA) where: Base-Base interactions energy: -405.986 where: short stacking energy: -159.406 Base-Backbone interact. energy: 1.938 local terms energy: -208.718451 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -32.944 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: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -746.282436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.282436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.282436 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -164.539 Base-Backbone interact. energy: 3.215 local terms energy: -205.088534 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -29.978 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: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -731.377952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.377952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.377952 (E_RNA) where: Base-Base interactions energy: -406.237 where: short stacking energy: -155.478 Base-Backbone interact. energy: 1.144 local terms energy: -200.285486 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -32.621 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: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -733.911264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.911264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.911264 (E_RNA) where: Base-Base interactions energy: -415.934 where: short stacking energy: -157.006 Base-Backbone interact. energy: 8.512 local terms energy: -200.489779 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -42.905 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: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -736.548985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.548985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.548985 (E_RNA) where: Base-Base interactions energy: -409.978 where: short stacking energy: -156.917 Base-Backbone interact. energy: 3.528 local terms energy: -204.098743 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -30.622 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: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -716.151254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.151254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.151254 (E_RNA) where: Base-Base interactions energy: -392.509 where: short stacking energy: -145.309 Base-Backbone interact. energy: 2.648 local terms energy: -200.290772 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -40.599 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: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -717.796389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.796389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.796389 (E_RNA) where: Base-Base interactions energy: -395.889 where: short stacking energy: -156.155 Base-Backbone interact. energy: 1.686 local terms energy: -197.592994 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -30.948 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: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -720.591382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.591382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.591382 (E_RNA) where: Base-Base interactions energy: -400.641 where: short stacking energy: -152.244 Base-Backbone interact. energy: 3.891 local terms energy: -197.841920 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -43.966 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: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -727.934669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.934669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.934669 (E_RNA) where: Base-Base interactions energy: -404.804 where: short stacking energy: -161.981 Base-Backbone interact. energy: 7.528 local terms energy: -204.658438 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -44.213 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: 192 Temperature: 0.950000 Total energy: -751.656330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.656330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.656330 (E_RNA) where: Base-Base interactions energy: -421.652 where: short stacking energy: -157.527 Base-Backbone interact. energy: 3.023 local terms energy: -207.026700 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -46.535 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: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -727.987472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.987472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.987472 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -152.969 Base-Backbone interact. energy: 1.625 local terms energy: -205.265222 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -40.174 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: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -741.852681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.852681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.852681 (E_RNA) where: Base-Base interactions energy: -410.422 where: short stacking energy: -159.059 Base-Backbone interact. energy: 1.908 local terms energy: -207.338868 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -47.035 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: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -732.900745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.900745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.900745 (E_RNA) where: Base-Base interactions energy: -403.895 where: short stacking energy: -156.944 Base-Backbone interact. energy: 1.333 local terms energy: -204.339594 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -45.097 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: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -734.291718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.291718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.291718 (E_RNA) where: Base-Base interactions energy: -405.350 where: short stacking energy: -157.199 Base-Backbone interact. energy: 7.731 local terms energy: -210.672780 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -31.459 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: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -719.354831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.354831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.354831 (E_RNA) where: Base-Base interactions energy: -395.373 where: short stacking energy: -155.807 Base-Backbone interact. energy: 2.803 local terms energy: -200.785100 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -42.662 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: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -717.189548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.189548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.189548 (E_RNA) where: Base-Base interactions energy: -390.998 where: short stacking energy: -150.024 Base-Backbone interact. energy: 1.780 local terms energy: -201.970796 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -32.730 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: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -723.741286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.741286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.741286 (E_RNA) where: Base-Base interactions energy: -401.491 where: short stacking energy: -154.632 Base-Backbone interact. energy: 2.160 local terms energy: -198.409825 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -42.974 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: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -720.102829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.102829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.102829 (E_RNA) where: Base-Base interactions energy: -396.813 where: short stacking energy: -152.890 Base-Backbone interact. energy: 1.845 local terms energy: -199.135649 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -41.819 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: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -745.056990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.056990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.056990 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -148.725 Base-Backbone interact. energy: 1.643 local terms energy: -213.865764 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -34.707 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: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -749.357063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.357063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.357063 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -151.532 Base-Backbone interact. energy: 2.143 local terms energy: -208.795800 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -30.766 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: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -732.608586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.608586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.608586 (E_RNA) where: Base-Base interactions energy: -400.509 where: short stacking energy: -156.777 Base-Backbone interact. energy: 1.907 local terms energy: -208.007283 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -33.571 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: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -736.147653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.147653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.147653 (E_RNA) where: Base-Base interactions energy: -403.342 where: short stacking energy: -161.925 Base-Backbone interact. energy: 2.764 local terms energy: -209.570359 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -44.334 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: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -737.993997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.993997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.993997 (E_RNA) where: Base-Base interactions energy: -410.763 where: short stacking energy: -155.825 Base-Backbone interact. energy: 1.238 local terms energy: -202.468566 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -45.200 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: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -736.603537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.603537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.603537 (E_RNA) where: Base-Base interactions energy: -415.469 where: short stacking energy: -163.542 Base-Backbone interact. energy: 7.976 local terms energy: -203.110853 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -31.455 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: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -730.670840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.670840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.670840 (E_RNA) where: Base-Base interactions energy: -409.881 where: short stacking energy: -160.039 Base-Backbone interact. energy: 1.541 local terms energy: -196.330542 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -30.516 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: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -730.769052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.769052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.769052 (E_RNA) where: Base-Base interactions energy: -404.097 where: short stacking energy: -151.145 Base-Backbone interact. energy: 1.906 local terms energy: -202.578905 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -31.802 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: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -735.444944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.444944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.444944 (E_RNA) where: Base-Base interactions energy: -418.167 where: short stacking energy: -156.129 Base-Backbone interact. energy: 2.653 local terms energy: -193.931106 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -729.292139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.292139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.292139 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -151.995 Base-Backbone interact. energy: 2.705 local terms energy: -195.482640 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -40.799 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: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -756.200349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.200349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.200349 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -161.650 Base-Backbone interact. energy: 2.306 local terms energy: -206.814052 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -30.706 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: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -744.526883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.526883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.526883 (E_RNA) where: Base-Base interactions energy: -413.696 where: short stacking energy: -148.519 Base-Backbone interact. energy: 1.982 local terms energy: -206.812945 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -32.942 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: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -734.982975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.982975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.982975 (E_RNA) where: Base-Base interactions energy: -410.052 where: short stacking energy: -155.242 Base-Backbone interact. energy: 1.442 local terms energy: -200.373123 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -41.463 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: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -736.033058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.033058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.033058 (E_RNA) where: Base-Base interactions energy: -406.495 where: short stacking energy: -157.220 Base-Backbone interact. energy: 1.762 local terms energy: -205.300231 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -33.126 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: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -727.753484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.753484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.753484 (E_RNA) where: Base-Base interactions energy: -399.545 where: short stacking energy: -155.935 Base-Backbone interact. energy: 3.433 local terms energy: -205.641555 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -45.835 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: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -735.204465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.204465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.204465 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -149.705 Base-Backbone interact. energy: 3.427 local terms energy: -203.361195 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -40.141 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: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -722.955200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.955200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.955200 (E_RNA) where: Base-Base interactions energy: -401.066 where: short stacking energy: -158.014 Base-Backbone interact. energy: 3.300 local terms energy: -199.188753 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -29.507 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: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -737.504259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.504259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.504259 (E_RNA) where: Base-Base interactions energy: -403.832 where: short stacking energy: -154.982 Base-Backbone interact. energy: 1.775 local terms energy: -209.446476 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -44.427 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: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -724.693759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.693759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.693759 (E_RNA) where: Base-Base interactions energy: -407.921 where: short stacking energy: -147.387 Base-Backbone interact. energy: 1.724 local terms energy: -192.495943 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -29.642 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: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -725.218216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.218216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.218216 (E_RNA) where: Base-Base interactions energy: -399.616 where: short stacking energy: -158.012 Base-Backbone interact. energy: 3.257 local terms energy: -202.859460 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -42.237 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: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -757.091172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.091172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.091172 (E_RNA) where: Base-Base interactions energy: -426.384 where: short stacking energy: -160.280 Base-Backbone interact. energy: 2.423 local terms energy: -207.130210 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -31.734 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: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -742.844037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.844037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.844037 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -155.656 Base-Backbone interact. energy: 3.184 local terms energy: -212.232308 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -45.593 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: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -745.074803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.074803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.074803 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -162.077 Base-Backbone interact. energy: 1.672 local terms energy: -204.391848 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -45.803 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: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -735.910788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.910788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.910788 (E_RNA) where: Base-Base interactions energy: -411.065 where: short stacking energy: -157.647 Base-Backbone interact. energy: 3.533 local terms energy: -202.378883 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -31.775 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: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -745.296923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.296923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.096923 (E_RNA) where: Base-Base interactions energy: -415.818 where: short stacking energy: -163.594 Base-Backbone interact. energy: 1.918 local terms energy: -207.197168 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -726.367536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.367536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.367536 (E_RNA) where: Base-Base interactions energy: -396.282 where: short stacking energy: -152.891 Base-Backbone interact. energy: 1.276 local terms energy: -205.361896 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -31.986 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: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -726.020751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.020751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.820751 (E_RNA) where: Base-Base interactions energy: -404.667 where: short stacking energy: -160.705 Base-Backbone interact. energy: 3.026 local terms energy: -200.179988 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -734.824552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.824552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.824552 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -153.904 Base-Backbone interact. energy: 1.426 local terms energy: -204.640271 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -30.156 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: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -716.883266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.883266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.883266 (E_RNA) where: Base-Base interactions energy: -396.595 where: short stacking energy: -153.819 Base-Backbone interact. energy: 8.605 local terms energy: -202.892714 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -45.115 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: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -725.746089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.746089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.746089 (E_RNA) where: Base-Base interactions energy: -397.390 where: short stacking energy: -154.820 Base-Backbone interact. energy: 2.756 local terms energy: -205.112247 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -44.116 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: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -756.080198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.080198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.080198 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -160.812 Base-Backbone interact. energy: 4.089 local terms energy: -206.395746 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -30.847 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: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -738.796222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.796222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.796222 (E_RNA) where: Base-Base interactions energy: -409.149 where: short stacking energy: -164.193 Base-Backbone interact. energy: 8.005 local terms energy: -211.652451 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -45.837 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: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -743.300539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.300539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.300539 (E_RNA) where: Base-Base interactions energy: -409.930 where: short stacking energy: -153.404 Base-Backbone interact. energy: 1.897 local terms energy: -209.267927 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -44.734 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: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -736.307247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.307247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.307247 (E_RNA) where: Base-Base interactions energy: -412.795 where: short stacking energy: -162.856 Base-Backbone interact. energy: 4.703 local terms energy: -202.215638 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -46.353 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: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -735.371821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.371821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.371821 (E_RNA) where: Base-Base interactions energy: -404.564 where: short stacking energy: -160.439 Base-Backbone interact. energy: 2.495 local terms energy: -207.302654 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -42.124 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: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -741.398453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.398453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.398453 (E_RNA) where: Base-Base interactions energy: -417.931 where: short stacking energy: -155.005 Base-Backbone interact. energy: 6.411 local terms energy: -203.878198 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -44.936 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: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -726.933213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.933213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.933213 (E_RNA) where: Base-Base interactions energy: -399.526 where: short stacking energy: -147.062 Base-Backbone interact. energy: 2.270 local terms energy: -203.676874 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -42.470 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: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -732.206945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.206945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.206945 (E_RNA) where: Base-Base interactions energy: -401.502 where: short stacking energy: -156.198 Base-Backbone interact. energy: 2.216 local terms energy: -206.921413 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -33.128 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: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -737.771592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.771592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.771592 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -155.612 Base-Backbone interact. energy: 3.930 local terms energy: -201.521292 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -42.441 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: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -713.596915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.596915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.596915 (E_RNA) where: Base-Base interactions energy: -385.796 where: short stacking energy: -146.140 Base-Backbone interact. energy: 7.045 local terms energy: -208.845863 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -34.333 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: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -750.223237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.223237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.223237 (E_RNA) where: Base-Base interactions energy: -420.890 where: short stacking energy: -159.981 Base-Backbone interact. energy: 1.766 local terms energy: -205.099551 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -43.140 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: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -738.377474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.377474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.377474 (E_RNA) where: Base-Base interactions energy: -404.219 where: short stacking energy: -161.546 Base-Backbone interact. energy: 2.687 local terms energy: -210.845982 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -47.320 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: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -733.689699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.689699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.689699 (E_RNA) where: Base-Base interactions energy: -399.102 where: short stacking energy: -157.703 Base-Backbone interact. energy: 3.432 local terms energy: -212.019731 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -46.807 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: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -724.985671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.985671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.985671 (E_RNA) where: Base-Base interactions energy: -399.879 where: short stacking energy: -160.598 Base-Backbone interact. energy: 7.905 local terms energy: -207.011317 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -41.448 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: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -728.755359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.755359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.755359 (E_RNA) where: Base-Base interactions energy: -401.064 where: short stacking energy: -154.860 Base-Backbone interact. energy: 2.163 local terms energy: -203.854787 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -40.934 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: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -727.793410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.793410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.793410 (E_RNA) where: Base-Base interactions energy: -397.667 where: short stacking energy: -152.148 Base-Backbone interact. energy: 1.748 local terms energy: -205.874375 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -44.321 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: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -722.188848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.188848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.188848 (E_RNA) where: Base-Base interactions energy: -400.551 where: short stacking energy: -156.508 Base-Backbone interact. energy: 8.053 local terms energy: -203.691504 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -28.896 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: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -722.858990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.858990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.858990 (E_RNA) where: Base-Base interactions energy: -393.477 where: short stacking energy: -153.788 Base-Backbone interact. energy: 1.795 local terms energy: -205.176254 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -45.049 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: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -723.492852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.492852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.492852 (E_RNA) where: Base-Base interactions energy: -394.862 where: short stacking energy: -156.765 Base-Backbone interact. energy: 2.892 local terms energy: -205.523483 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -44.735 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: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -710.804650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.804650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.804650 (E_RNA) where: Base-Base interactions energy: -390.994 where: short stacking energy: -150.085 Base-Backbone interact. energy: 7.878 local terms energy: -201.688168 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -30.227 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: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -755.088539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.088539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.088539 (E_RNA) where: Base-Base interactions energy: -428.147 where: short stacking energy: -160.857 Base-Backbone interact. energy: 1.766 local terms energy: -202.708116 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -42.862 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: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -746.117449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.117449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.117449 (E_RNA) where: Base-Base interactions energy: -414.173 where: short stacking energy: -163.158 Base-Backbone interact. energy: 4.532 local terms energy: -210.476697 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -31.048 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: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -744.011327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.011327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.011327 (E_RNA) where: Base-Base interactions energy: -409.863 where: short stacking energy: -156.380 Base-Backbone interact. energy: 1.370 local terms energy: -209.518364 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -32.096 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: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -741.624265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.624265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.624265 (E_RNA) where: Base-Base interactions energy: -410.044 where: short stacking energy: -156.837 Base-Backbone interact. energy: 1.592 local terms energy: -207.172792 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -44.025 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: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -735.386557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.386557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.386557 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -155.764 Base-Backbone interact. energy: 5.178 local terms energy: -201.966112 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -45.264 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: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -731.479853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.479853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.479853 (E_RNA) where: Base-Base interactions energy: -400.041 where: short stacking energy: -154.575 Base-Backbone interact. energy: 2.742 local terms energy: -208.180817 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -31.999 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: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -724.376671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.376671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.376671 (E_RNA) where: Base-Base interactions energy: -396.214 where: short stacking energy: -152.396 Base-Backbone interact. energy: 1.862 local terms energy: -204.024849 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -45.590 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: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -724.630656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.630656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.630656 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -153.485 Base-Backbone interact. energy: 2.219 local terms energy: -205.562708 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -43.589 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: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -716.030121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.030121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.030121 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -156.085 Base-Backbone interact. energy: 2.784 local terms energy: -194.275871 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -42.839 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: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -711.479303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.479303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.479303 (E_RNA) where: Base-Base interactions energy: -393.654 where: short stacking energy: -151.980 Base-Backbone interact. energy: 1.748 local terms energy: -193.572870 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -755.651195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.651195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.651195 (E_RNA) where: Base-Base interactions energy: -426.451 where: short stacking energy: -159.531 Base-Backbone interact. energy: 1.759 local terms energy: -204.959035 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -30.869 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: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -748.533771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.533771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.533771 (E_RNA) where: Base-Base interactions energy: -410.391 where: short stacking energy: -161.295 Base-Backbone interact. energy: 0.178 local terms energy: -212.321050 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -44.957 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -734.896013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.896013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.896013 (E_RNA) where: Base-Base interactions energy: -408.770 where: short stacking energy: -154.727 Base-Backbone interact. energy: 7.842 local terms energy: -207.967388 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -46.322 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: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -731.702447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.702447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.702447 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -152.353 Base-Backbone interact. energy: 2.640 local terms energy: -206.885167 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -41.501 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: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -738.175923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.175923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.175923 (E_RNA) where: Base-Base interactions energy: -407.245 where: short stacking energy: -156.204 Base-Backbone interact. energy: 1.683 local terms energy: -206.613299 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -33.206 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: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -738.188164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.188164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.188164 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -157.230 Base-Backbone interact. energy: 1.380 local terms energy: -202.590955 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -44.208 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: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -725.602600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.602600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.602600 (E_RNA) where: Base-Base interactions energy: -397.517 where: short stacking energy: -158.784 Base-Backbone interact. energy: 1.974 local terms energy: -204.059198 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -44.235 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: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -723.571749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.571749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.571749 (E_RNA) where: Base-Base interactions energy: -403.810 where: short stacking energy: -159.326 Base-Backbone interact. energy: 7.152 local terms energy: -200.913475 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -45.355 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -725.227682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.227682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.227682 (E_RNA) where: Base-Base interactions energy: -392.089 where: short stacking energy: -152.718 Base-Backbone interact. energy: 2.059 local terms energy: -209.197171 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -45.732 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -722.000641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.000641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.000641 (E_RNA) where: Base-Base interactions energy: -393.162 where: short stacking energy: -146.963 Base-Backbone interact. energy: 1.088 local terms energy: -203.927247 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -32.298 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: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -747.321435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.321435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.321435 (E_RNA) where: Base-Base interactions energy: -410.497 where: short stacking energy: -159.440 Base-Backbone interact. energy: 1.318 local terms energy: -212.142740 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -44.266 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: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -750.475594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.475594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.475594 (E_RNA) where: Base-Base interactions energy: -425.903 where: short stacking energy: -157.871 Base-Backbone interact. energy: 1.519 local terms energy: -200.091443 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -42.416 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: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -733.666147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.666147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.666147 (E_RNA) where: Base-Base interactions energy: -401.222 where: short stacking energy: -157.678 Base-Backbone interact. energy: 1.866 local terms energy: -208.309970 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -34.189 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: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -731.947930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.947930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.947930 (E_RNA) where: Base-Base interactions energy: -410.927 where: short stacking energy: -154.306 Base-Backbone interact. energy: 8.526 local terms energy: -203.547364 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -32.957 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: 200 Temperature: 1.100000 Total energy: -723.077903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.077903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.077903 (E_RNA) where: Base-Base interactions energy: -395.757 where: short stacking energy: -148.762 Base-Backbone interact. energy: 4.599 local terms energy: -205.920258 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -44.997 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: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -723.689562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.689562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.689562 (E_RNA) where: Base-Base interactions energy: -401.985 where: short stacking energy: -156.190 Base-Backbone interact. energy: 2.003 local terms energy: -197.707624 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -32.105 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: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -724.889435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.889435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.889435 (E_RNA) where: Base-Base interactions energy: -404.195 where: short stacking energy: -152.585 Base-Backbone interact. energy: 7.909 local terms energy: -202.602809 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -31.045 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -722.771163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.771163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.771163 (E_RNA) where: Base-Base interactions energy: -392.570 where: short stacking energy: -149.593 Base-Backbone interact. energy: 1.674 local terms energy: -205.875050 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -32.546 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -723.683594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.683594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.683594 (E_RNA) where: Base-Base interactions energy: -402.020 where: short stacking energy: -145.967 Base-Backbone interact. energy: 7.461 local terms energy: -203.124029 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -32.213 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: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -708.912696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.912696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912696 (E_RNA) where: Base-Base interactions energy: -389.902 where: short stacking energy: -147.757 Base-Backbone interact. energy: 6.782 local terms energy: -199.793494 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -41.226 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: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -753.953729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.953729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.953729 (E_RNA) where: Base-Base interactions energy: -418.114 where: short stacking energy: -157.760 Base-Backbone interact. energy: 1.836 local terms energy: -211.676032 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: -126.000 (S_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: 201 Temperature: 0.950000 Total energy: -749.659378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.659378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.659378 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -159.708 Base-Backbone interact. energy: 2.873 local terms energy: -201.879588 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -31.804 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: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -725.581550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.581550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.581550 (E_RNA) where: Base-Base interactions energy: -396.318 where: short stacking energy: -158.257 Base-Backbone interact. energy: 2.364 local terms energy: -205.628035 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -32.977 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: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -738.888893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.888893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.888893 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -155.208 Base-Backbone interact. energy: 1.966 local terms energy: -205.522772 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -42.777 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: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -734.958957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.958957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.958957 (E_RNA) where: Base-Base interactions energy: -415.082 where: short stacking energy: -159.863 Base-Backbone interact. energy: 7.849 local terms energy: -201.725987 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -44.116 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: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -726.650763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.650763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.650763 (E_RNA) where: Base-Base interactions energy: -395.141 where: short stacking energy: -157.302 Base-Backbone interact. energy: 3.024 local terms energy: -208.534195 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -44.304 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: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -725.879688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.879688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.879688 (E_RNA) where: Base-Base interactions energy: -397.341 where: short stacking energy: -155.992 Base-Backbone interact. energy: 3.367 local terms energy: -205.905203 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -43.064 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: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -730.002739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.002739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.002739 (E_RNA) where: Base-Base interactions energy: -408.569 where: short stacking energy: -156.184 Base-Backbone interact. energy: 7.870 local terms energy: -203.303884 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -43.229 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: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -721.521645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.521645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.521645 (E_RNA) where: Base-Base interactions energy: -405.084 where: short stacking energy: -148.182 Base-Backbone interact. energy: 3.023 local terms energy: -193.459934 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -40.693 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: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -707.117870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.117870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.117870 (E_RNA) where: Base-Base interactions energy: -386.440 where: short stacking energy: -148.484 Base-Backbone interact. energy: 2.028 local terms energy: -196.705869 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -26.593 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: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -750.502329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.502329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.502329 (E_RNA) where: Base-Base interactions energy: -418.448 where: short stacking energy: -155.343 Base-Backbone interact. energy: 2.690 local terms energy: -208.743908 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -34.056 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: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -751.382901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.382901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.382901 (E_RNA) where: Base-Base interactions energy: -417.836 where: short stacking energy: -161.873 Base-Backbone interact. energy: 3.015 local terms energy: -210.561648 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -46.075 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: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -745.405557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.405557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.405557 (E_RNA) where: Base-Base interactions energy: -413.748 where: short stacking energy: -157.738 Base-Backbone interact. energy: 3.028 local terms energy: -208.686321 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -33.486 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: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -733.378770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.378770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.378770 (E_RNA) where: Base-Base interactions energy: -401.353 where: short stacking energy: -157.310 Base-Backbone interact. energy: 4.373 local terms energy: -210.398607 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -31.848 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: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -737.996880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.996880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.996880 (E_RNA) where: Base-Base interactions energy: -405.292 where: short stacking energy: -155.837 Base-Backbone interact. energy: 3.421 local terms energy: -210.125235 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -33.560 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: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -726.303529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.303529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.303529 (E_RNA) where: Base-Base interactions energy: -400.551 where: short stacking energy: -156.352 Base-Backbone interact. energy: 7.892 local terms energy: -207.644793 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -45.577 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: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -725.180623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.180623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.180623 (E_RNA) where: Base-Base interactions energy: -408.209 where: short stacking energy: -157.879 Base-Backbone interact. energy: 11.672 local terms energy: -202.643473 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -32.976 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: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -714.917432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.917432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.917432 (E_RNA) where: Base-Base interactions energy: -391.624 where: short stacking energy: -151.267 Base-Backbone interact. energy: 3.467 local terms energy: -200.760502 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -41.289 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: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -724.736893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.736893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.736893 (E_RNA) where: Base-Base interactions energy: -395.779 where: short stacking energy: -144.506 Base-Backbone interact. energy: 2.779 local terms energy: -205.737001 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -40.832 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: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -711.555527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.555527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.555527 (E_RNA) where: Base-Base interactions energy: -386.228 where: short stacking energy: -144.157 Base-Backbone interact. energy: 1.684 local terms energy: -201.011726 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -40.757 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: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -751.641987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.641987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.641987 (E_RNA) where: Base-Base interactions energy: -422.886 where: short stacking energy: -156.829 Base-Backbone interact. energy: 1.735 local terms energy: -204.490853 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -43.345 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: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -743.606924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.606924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.606924 (E_RNA) where: Base-Base interactions energy: -414.130 where: short stacking energy: -160.347 Base-Backbone interact. energy: 3.750 local terms energy: -207.226952 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -46.617 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: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -739.995702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.995702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.995702 (E_RNA) where: Base-Base interactions energy: -413.156 where: short stacking energy: -157.063 Base-Backbone interact. energy: 1.972 local terms energy: -202.811800 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -29.920 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: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -745.405968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.405968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.405968 (E_RNA) where: Base-Base interactions energy: -414.618 where: short stacking energy: -165.567 Base-Backbone interact. energy: 2.444 local terms energy: -207.232324 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -46.257 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: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -726.011765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.011765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.011765 (E_RNA) where: Base-Base interactions energy: -395.087 where: short stacking energy: -153.776 Base-Backbone interact. energy: 2.368 local terms energy: -207.293228 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -33.478 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: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -734.776721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.776721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.376721 (E_RNA) where: Base-Base interactions energy: -415.956 where: short stacking energy: -157.090 Base-Backbone interact. energy: 7.802 local terms energy: -204.223111 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -33.510 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: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -733.514219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.514219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.514219 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -156.135 Base-Backbone interact. energy: 9.155 local terms energy: -210.912351 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -34.235 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: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -720.774010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.774010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.774010 (E_RNA) where: Base-Base interactions energy: -395.581 where: short stacking energy: -151.515 Base-Backbone interact. energy: 0.970 local terms energy: -200.162941 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -33.224 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: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -727.486715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.486715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.486715 (E_RNA) where: Base-Base interactions energy: -410.906 where: short stacking energy: -152.717 Base-Backbone interact. energy: 7.880 local terms energy: -198.460779 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -30.402 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: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -720.963705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.963705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.963705 (E_RNA) where: Base-Base interactions energy: -399.001 where: short stacking energy: -154.467 Base-Backbone interact. energy: 4.365 local terms energy: -200.327961 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -30.653 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: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -750.586786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.586786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.586786 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -161.750 Base-Backbone interact. energy: 2.185 local terms energy: -210.896166 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -45.484 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: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -753.843879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.843879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.843879 (E_RNA) where: Base-Base interactions energy: -417.414 where: short stacking energy: -154.833 Base-Backbone interact. energy: 1.701 local terms energy: -212.131018 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -45.638 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: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -746.572101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.572101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.572101 (E_RNA) where: Base-Base interactions energy: -413.191 where: short stacking energy: -162.318 Base-Backbone interact. energy: 1.855 local terms energy: -209.235925 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -733.428239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.428239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.428239 (E_RNA) where: Base-Base interactions energy: -406.679 where: short stacking energy: -157.437 Base-Backbone interact. energy: 1.569 local terms energy: -202.318974 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -42.319 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: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -730.308478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.308478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.308478 (E_RNA) where: Base-Base interactions energy: -405.682 where: short stacking energy: -165.611 Base-Backbone interact. energy: 7.780 local terms energy: -206.406300 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -46.751 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: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -720.586967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.586967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.586967 (E_RNA) where: Base-Base interactions energy: -390.574 where: short stacking energy: -154.221 Base-Backbone interact. energy: 1.958 local terms energy: -205.970415 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -34.288 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: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -727.588584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.588584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.588584 (E_RNA) where: Base-Base interactions energy: -394.659 where: short stacking energy: -153.640 Base-Backbone interact. energy: 1.572 local terms energy: -208.502081 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -34.051 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: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -731.633644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.633644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.633644 (E_RNA) where: Base-Base interactions energy: -400.250 where: short stacking energy: -152.914 Base-Backbone interact. energy: 3.755 local terms energy: -209.138836 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -43.319 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: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -714.448630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.448630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.448630 (E_RNA) where: Base-Base interactions energy: -386.540 where: short stacking energy: -149.119 Base-Backbone interact. energy: 2.560 local terms energy: -204.469196 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -33.395 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: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -719.273388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.273388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.273388 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -155.449 Base-Backbone interact. energy: 1.684 local terms energy: -196.188170 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -29.794 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: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -744.653683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.653683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.653683 (E_RNA) where: Base-Base interactions energy: -409.156 where: short stacking energy: -159.070 Base-Backbone interact. energy: 1.015 local terms energy: -210.512125 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -33.241 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: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -734.967460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.967460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.967460 (E_RNA) where: Base-Base interactions energy: -410.620 where: short stacking energy: -157.327 Base-Backbone interact. energy: 8.079 local terms energy: -206.425999 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -44.806 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: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -752.682179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.682179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.682179 (E_RNA) where: Base-Base interactions energy: -422.227 where: short stacking energy: -156.502 Base-Backbone interact. energy: 1.225 local terms energy: -205.680524 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -32.895 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: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -721.646706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.646706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.646706 (E_RNA) where: Base-Base interactions energy: -399.489 where: short stacking energy: -152.453 Base-Backbone interact. energy: 3.074 local terms energy: -199.231262 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -44.813 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: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -718.652298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.652298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.652298 (E_RNA) where: Base-Base interactions energy: -397.317 where: short stacking energy: -146.456 Base-Backbone interact. energy: 3.089 local terms energy: -198.424824 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -39.778 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: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -730.467251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.467251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.467251 (E_RNA) where: Base-Base interactions energy: -406.150 where: short stacking energy: -151.063 Base-Backbone interact. energy: 1.840 local terms energy: -200.156521 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -31.034 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: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -729.627094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.627094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.627094 (E_RNA) where: Base-Base interactions energy: -395.379 where: short stacking energy: -156.914 Base-Backbone interact. energy: 0.985 local terms energy: -209.232545 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -45.170 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: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -729.411990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.411990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.411990 (E_RNA) where: Base-Base interactions energy: -404.570 where: short stacking energy: -157.177 Base-Backbone interact. energy: 1.819 local terms energy: -200.661168 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -31.153 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: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -729.708882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.708882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.708882 (E_RNA) where: Base-Base interactions energy: -408.505 where: short stacking energy: -157.526 Base-Backbone interact. energy: 1.186 local terms energy: -196.389899 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -29.779 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: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -732.701037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.701037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.701037 (E_RNA) where: Base-Base interactions energy: -407.104 where: short stacking energy: -156.250 Base-Backbone interact. energy: 2.711 local terms energy: -202.308020 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -32.905 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: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -743.737419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.737419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.737419 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -159.822 Base-Backbone interact. energy: 10.247 local terms energy: -202.778013 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -29.414 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: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -739.024208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.024208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.024208 (E_RNA) where: Base-Base interactions energy: -415.060 where: short stacking energy: -157.897 Base-Backbone interact. energy: 7.095 local terms energy: -205.059530 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -45.658 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: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -748.124594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.124594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.124594 (E_RNA) where: Base-Base interactions energy: -418.162 where: short stacking energy: -157.864 Base-Backbone interact. energy: 1.832 local terms energy: -205.795426 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -33.177 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: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -733.355260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.355260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.355260 (E_RNA) where: Base-Base interactions energy: -404.456 where: short stacking energy: -151.429 Base-Backbone interact. energy: 7.546 local terms energy: -210.445910 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -45.246 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: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -731.078275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.078275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.078275 (E_RNA) where: Base-Base interactions energy: -397.547 where: short stacking energy: -150.618 Base-Backbone interact. energy: 1.613 local terms energy: -209.144653 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -32.111 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: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -727.455190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.455190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.455190 (E_RNA) where: Base-Base interactions energy: -397.607 where: short stacking energy: -148.555 Base-Backbone interact. energy: 1.438 local terms energy: -205.286262 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -32.705 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: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -722.612722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.612722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.612722 (E_RNA) where: Base-Base interactions energy: -397.462 where: short stacking energy: -156.853 Base-Backbone interact. energy: 6.714 local terms energy: -205.864541 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -45.336 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: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -725.721151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.721151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.721151 (E_RNA) where: Base-Base interactions energy: -400.401 where: short stacking energy: -158.012 Base-Backbone interact. energy: 2.238 local terms energy: -201.557838 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -30.050 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: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -731.239449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.239449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.239449 (E_RNA) where: Base-Base interactions energy: -406.291 where: short stacking energy: -153.875 Base-Backbone interact. energy: 1.905 local terms energy: -200.853323 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -32.581 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: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -719.251507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.251507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.251507 (E_RNA) where: Base-Base interactions energy: -394.167 where: short stacking energy: -151.476 Base-Backbone interact. energy: 2.730 local terms energy: -201.814530 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -41.622 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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -745.608896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.608896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.608896 (E_RNA) where: Base-Base interactions energy: -412.854 where: short stacking energy: -159.716 Base-Backbone interact. energy: 5.043 local terms energy: -211.798366 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -35.475 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: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -749.570874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.570874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.570874 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -156.074 Base-Backbone interact. energy: 1.716 local terms energy: -205.519509 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -42.494 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: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -746.242226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.242226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.242226 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -163.121 Base-Backbone interact. energy: 4.460 local terms energy: -205.160223 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -29.091 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: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -726.768789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.768789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.768789 (E_RNA) where: Base-Base interactions energy: -397.621 where: short stacking energy: -159.675 Base-Backbone interact. energy: 2.151 local terms energy: -205.298507 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -44.846 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: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -724.512218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.512218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.312218 (E_RNA) where: Base-Base interactions energy: -399.224 where: short stacking energy: -151.028 Base-Backbone interact. energy: 2.826 local terms energy: -203.914596 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -719.425579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.425579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.425579 (E_RNA) where: Base-Base interactions energy: -398.742 where: short stacking energy: -160.852 Base-Backbone interact. energy: 4.368 local terms energy: -199.051259 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -40.817 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: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -738.054130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.054130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.054130 (E_RNA) where: Base-Base interactions energy: -408.548 where: short stacking energy: -156.197 Base-Backbone interact. energy: 2.434 local terms energy: -205.940841 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -31.169 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: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -718.767349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.767349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.767349 (E_RNA) where: Base-Base interactions energy: -393.681 where: short stacking energy: -152.614 Base-Backbone interact. energy: 1.635 local terms energy: -200.721853 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -41.773 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: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -719.668403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.668403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.668403 (E_RNA) where: Base-Base interactions energy: -397.516 where: short stacking energy: -147.155 Base-Backbone interact. energy: 2.458 local terms energy: -198.610196 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -42.371 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -717.090704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.090704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.090704 (E_RNA) where: Base-Base interactions energy: -395.342 where: short stacking energy: -157.258 Base-Backbone interact. energy: 2.373 local terms energy: -198.121472 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -40.221 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: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -748.538397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.538397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.538397 (E_RNA) where: Base-Base interactions energy: -420.600 where: short stacking energy: -157.016 Base-Backbone interact. energy: 1.663 local terms energy: -203.602220 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -31.610 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: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -740.517358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.517358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.517358 (E_RNA) where: Base-Base interactions energy: -413.126 where: short stacking energy: -159.953 Base-Backbone interact. energy: 0.677 local terms energy: -202.068504 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -43.796 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: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -751.487659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.487659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.487659 (E_RNA) where: Base-Base interactions energy: -418.111 where: short stacking energy: -162.927 Base-Backbone interact. energy: 2.422 local terms energy: -209.799116 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -31.204 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: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -725.296550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.296550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.296550 (E_RNA) where: Base-Base interactions energy: -397.485 where: short stacking energy: -152.898 Base-Backbone interact. energy: 2.300 local terms energy: -204.111472 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: -126.000 (S_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: 208 Temperature: 1.100000 Total energy: -723.152267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.152267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.152267 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -158.856 Base-Backbone interact. energy: 4.614 local terms energy: -202.900153 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -32.045 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: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -723.728857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.728857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728857 (E_RNA) where: Base-Base interactions energy: -395.702 where: short stacking energy: -153.546 Base-Backbone interact. energy: 5.959 local terms energy: -207.985568 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -43.457 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: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -722.782239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.782239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.582239 (E_RNA) where: Base-Base interactions energy: -401.629 where: short stacking energy: -147.254 Base-Backbone interact. energy: 5.406 local terms energy: -202.359034 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -721.391486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.391486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.391486 (E_RNA) where: Base-Base interactions energy: -399.629 where: short stacking energy: -160.541 Base-Backbone interact. energy: 1.982 local terms energy: -197.744141 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -41.628 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: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -728.089493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.089493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.089493 (E_RNA) where: Base-Base interactions energy: -410.381 where: short stacking energy: -153.860 Base-Backbone interact. energy: 7.919 local terms energy: -199.626564 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -41.358 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: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -721.159652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.159652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.159652 (E_RNA) where: Base-Base interactions energy: -399.259 where: short stacking energy: -153.566 Base-Backbone interact. energy: 2.387 local terms energy: -198.287144 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -43.808 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: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -749.670368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.670368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.670368 (E_RNA) where: Base-Base interactions energy: -425.242 where: short stacking energy: -159.263 Base-Backbone interact. energy: 1.938 local terms energy: -200.366257 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -43.708 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: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -743.272342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.272342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.272342 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -148.583 Base-Backbone interact. energy: 3.716 local terms energy: -210.569802 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -32.959 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: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -736.464476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.464476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.464476 (E_RNA) where: Base-Base interactions energy: -401.209 where: short stacking energy: -153.721 Base-Backbone interact. energy: 1.759 local terms energy: -211.014423 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -33.345 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: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -735.876136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.876136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.876136 (E_RNA) where: Base-Base interactions energy: -406.196 where: short stacking energy: -159.754 Base-Backbone interact. energy: 2.737 local terms energy: -206.417107 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -30.121 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: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -727.106452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.106452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.106452 (E_RNA) where: Base-Base interactions energy: -402.866 where: short stacking energy: -148.390 Base-Backbone interact. energy: 1.761 local terms energy: -200.001812 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -40.003 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: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -720.590194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.590194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.590194 (E_RNA) where: Base-Base interactions energy: -390.268 where: short stacking energy: -143.850 Base-Backbone interact. energy: 2.769 local terms energy: -207.091516 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -41.817 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: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -732.308074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.308074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.308074 (E_RNA) where: Base-Base interactions energy: -411.135 where: short stacking energy: -150.848 Base-Backbone interact. energy: 7.713 local terms energy: -202.886141 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -30.572 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: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -731.028906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.028906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.028906 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -156.194 Base-Backbone interact. energy: 8.010 local terms energy: -202.951715 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -30.936 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: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -720.968092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.968092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.968092 (E_RNA) where: Base-Base interactions energy: -398.215 where: short stacking energy: -153.279 Base-Backbone interact. energy: 2.418 local terms energy: -199.170799 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -30.196 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: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -727.715644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.715644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.715644 (E_RNA) where: Base-Base interactions energy: -403.911 where: short stacking energy: -157.777 Base-Backbone interact. energy: 1.885 local terms energy: -199.689904 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -29.413 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: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -757.272189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.272189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.272189 (E_RNA) where: Base-Base interactions energy: -426.451 where: short stacking energy: -156.958 Base-Backbone interact. energy: 4.357 local terms energy: -209.177971 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -46.089 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: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -754.843578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.843578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.843578 (E_RNA) where: Base-Base interactions energy: -420.842 where: short stacking energy: -159.262 Base-Backbone interact. energy: 2.035 local terms energy: -210.036255 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -44.550 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: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -739.346819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.346819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.346819 (E_RNA) where: Base-Base interactions energy: -411.007 where: short stacking energy: -157.869 Base-Backbone interact. energy: 1.901 local terms energy: -204.240447 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -43.987 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: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -729.104906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.104906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.104906 (E_RNA) where: Base-Base interactions energy: -399.883 where: short stacking energy: -157.012 Base-Backbone interact. energy: 2.092 local terms energy: -205.313979 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -33.100 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: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -736.878992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.878992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.878992 (E_RNA) where: Base-Base interactions energy: -414.898 where: short stacking energy: -160.968 Base-Backbone interact. energy: 7.763 local terms energy: -203.743974 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -30.695 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: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -733.153725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.153725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.153725 (E_RNA) where: Base-Base interactions energy: -409.222 where: short stacking energy: -150.564 Base-Backbone interact. energy: 3.071 local terms energy: -201.002590 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -40.957 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: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -727.853149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.853149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.853149 (E_RNA) where: Base-Base interactions energy: -410.019 where: short stacking energy: -149.012 Base-Backbone interact. energy: 3.631 local terms energy: -195.465454 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -29.779 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: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -726.269333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.269333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.269333 (E_RNA) where: Base-Base interactions energy: -402.876 where: short stacking energy: -154.727 Base-Backbone interact. energy: 3.979 local terms energy: -201.372621 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -31.812 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -714.304491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.304491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.304491 (E_RNA) where: Base-Base interactions energy: -391.453 where: short stacking energy: -146.020 Base-Backbone interact. energy: 7.951 local terms energy: -204.802129 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -33.241 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: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -717.737112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.737112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537112 (E_RNA) where: Base-Base interactions energy: -396.426 where: short stacking energy: -151.853 Base-Backbone interact. energy: 1.334 local terms energy: -198.444667 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -33.465 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: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -754.645452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.645452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.645452 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -154.074 Base-Backbone interact. energy: 1.951 local terms energy: -207.381325 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -33.235 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: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -743.559106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.559106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.559106 (E_RNA) where: Base-Base interactions energy: -407.235 where: short stacking energy: -155.835 Base-Backbone interact. energy: 1.374 local terms energy: -211.697801 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -33.554 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: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -738.585109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.585109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.585109 (E_RNA) where: Base-Base interactions energy: -409.154 where: short stacking energy: -149.209 Base-Backbone interact. energy: 2.801 local terms energy: -206.231638 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -32.566 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: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -735.471823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.471823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.471823 (E_RNA) where: Base-Base interactions energy: -408.203 where: short stacking energy: -149.880 Base-Backbone interact. energy: 8.001 local terms energy: -209.269597 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -33.621 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: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -740.278013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.278013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.278013 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -156.670 Base-Backbone interact. energy: 1.533 local terms energy: -206.441973 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -31.246 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: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -740.517663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.517663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.517663 (E_RNA) where: Base-Base interactions energy: -404.730 where: short stacking energy: -155.628 Base-Backbone interact. energy: 1.885 local terms energy: -211.672933 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -45.553 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: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -741.381117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.381117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.381117 (E_RNA) where: Base-Base interactions energy: -405.840 where: short stacking energy: -157.271 Base-Backbone interact. energy: 0.254 local terms energy: -209.795629 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -31.522 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: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -712.263757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.263757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.263757 (E_RNA) where: Base-Base interactions energy: -392.456 where: short stacking energy: -153.004 Base-Backbone interact. energy: 8.544 local terms energy: -202.351585 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -30.123 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: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -720.377223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.377223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.377223 (E_RNA) where: Base-Base interactions energy: -402.784 where: short stacking energy: -154.386 Base-Backbone interact. energy: 2.449 local terms energy: -194.041620 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -42.793 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: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -721.235310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.235310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.235310 (E_RNA) where: Base-Base interactions energy: -391.016 where: short stacking energy: -152.269 Base-Backbone interact. energy: 2.239 local terms energy: -206.457848 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -29.883 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: 212 Temperature: 0.900000 Total energy: -753.826699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.826699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.826699 (E_RNA) where: Base-Base interactions energy: -420.367 where: short stacking energy: -157.226 Base-Backbone interact. energy: 2.440 local terms energy: -209.899593 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -35.299 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: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -738.927470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.927470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.927470 (E_RNA) where: Base-Base interactions energy: -409.544 where: short stacking energy: -154.457 Base-Backbone interact. energy: 6.024 local terms energy: -209.408234 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -33.098 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: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -742.886305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.886305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.886305 (E_RNA) where: Base-Base interactions energy: -414.537 where: short stacking energy: -153.207 Base-Backbone interact. energy: 1.572 local terms energy: -203.921639 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -33.358 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: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -730.330719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.330719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.330719 (E_RNA) where: Base-Base interactions energy: -401.618 where: short stacking energy: -156.828 Base-Backbone interact. energy: 6.581 local terms energy: -209.294514 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -45.782 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: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -737.055036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.055036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.055036 (E_RNA) where: Base-Base interactions energy: -413.155 where: short stacking energy: -161.817 Base-Backbone interact. energy: 4.101 local terms energy: -202.000512 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -45.143 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: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -739.527714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.527714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.527714 (E_RNA) where: Base-Base interactions energy: -410.405 where: short stacking energy: -163.689 Base-Backbone interact. energy: 1.729 local terms energy: -204.852026 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -33.330 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: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -719.690685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.690685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.690685 (E_RNA) where: Base-Base interactions energy: -401.545 where: short stacking energy: -157.084 Base-Backbone interact. energy: 1.384 local terms energy: -193.530370 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -26.303 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: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -721.758710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.758710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.758710 (E_RNA) where: Base-Base interactions energy: -394.802 where: short stacking energy: -148.654 Base-Backbone interact. energy: 1.920 local terms energy: -202.876849 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -27.179 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: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -721.972535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.972535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.972535 (E_RNA) where: Base-Base interactions energy: -393.018 where: short stacking energy: -148.514 Base-Backbone interact. energy: 1.106 local terms energy: -204.060651 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -31.159 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: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -722.693125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.693125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.693125 (E_RNA) where: Base-Base interactions energy: -391.405 where: short stacking energy: -148.030 Base-Backbone interact. energy: 2.342 local terms energy: -207.629753 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -43.496 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: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -753.227121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.227121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.227121 (E_RNA) where: Base-Base interactions energy: -418.205 where: short stacking energy: -157.022 Base-Backbone interact. energy: 2.127 local terms energy: -211.149002 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -44.296 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: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -750.796212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.796212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.796212 (E_RNA) where: Base-Base interactions energy: -421.262 where: short stacking energy: -159.165 Base-Backbone interact. energy: 1.738 local terms energy: -205.271429 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -42.002 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: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -735.517759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.517759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.517759 (E_RNA) where: Base-Base interactions energy: -406.861 where: short stacking energy: -162.816 Base-Backbone interact. energy: 1.499 local terms energy: -204.156210 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -33.141 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: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -735.718889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.718889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.718889 (E_RNA) where: Base-Base interactions energy: -405.651 where: short stacking energy: -161.541 Base-Backbone interact. energy: 5.736 local terms energy: -209.804224 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -46.085 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: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -730.849163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.849163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.849163 (E_RNA) where: Base-Base interactions energy: -402.287 where: short stacking energy: -160.559 Base-Backbone interact. energy: 3.227 local terms energy: -205.788613 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -43.454 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: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -727.323037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.323037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.323037 (E_RNA) where: Base-Base interactions energy: -399.093 where: short stacking energy: -153.330 Base-Backbone interact. energy: 2.248 local terms energy: -204.477800 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -34.613 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: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -728.096862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.096862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.096862 (E_RNA) where: Base-Base interactions energy: -395.200 where: short stacking energy: -150.931 Base-Backbone interact. energy: 2.935 local terms energy: -209.831511 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -46.032 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: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -718.953728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.953728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.953728 (E_RNA) where: Base-Base interactions energy: -388.672 where: short stacking energy: -149.736 Base-Backbone interact. energy: 2.044 local terms energy: -206.325955 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -32.888 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: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -735.837312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.837312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.837312 (E_RNA) where: Base-Base interactions energy: -403.597 where: short stacking energy: -154.945 Base-Backbone interact. energy: 3.483 local terms energy: -209.723541 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -33.540 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: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -726.856110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.856110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.856110 (E_RNA) where: Base-Base interactions energy: -403.652 where: short stacking energy: -150.350 Base-Backbone interact. energy: 3.130 local terms energy: -200.334569 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -41.356 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: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -751.962445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.962445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.962445 (E_RNA) where: Base-Base interactions energy: -419.880 where: short stacking energy: -157.823 Base-Backbone interact. energy: 4.129 local terms energy: -210.210862 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -34.334 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: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -753.450119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.450119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.450119 (E_RNA) where: Base-Base interactions energy: -421.160 where: short stacking energy: -156.212 Base-Backbone interact. energy: 2.354 local terms energy: -208.644232 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -45.536 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: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -736.751260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.751260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.751260 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -163.433 Base-Backbone interact. energy: 4.494 local terms energy: -208.782939 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -44.242 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: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -731.001499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.001499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.001499 (E_RNA) where: Base-Base interactions energy: -395.373 where: short stacking energy: -153.526 Base-Backbone interact. energy: 1.566 local terms energy: -211.194484 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -33.798 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: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -729.963792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.963792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.963792 (E_RNA) where: Base-Base interactions energy: -400.536 where: short stacking energy: -154.145 Base-Backbone interact. energy: 7.896 local terms energy: -211.324181 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -44.714 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: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -729.826033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.826033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.826033 (E_RNA) where: Base-Base interactions energy: -402.174 where: short stacking energy: -151.532 Base-Backbone interact. energy: 3.186 local terms energy: -204.837774 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -43.882 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: 214 Temperature: 1.200000 Total energy: -728.834911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.834911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.634911 (E_RNA) where: Base-Base interactions energy: -399.680 where: short stacking energy: -157.207 Base-Backbone interact. energy: 1.039 local terms energy: -205.994066 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -750.822179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.822179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.822179 (E_RNA) where: Base-Base interactions energy: -415.054 where: short stacking energy: -153.020 Base-Backbone interact. energy: 1.740 local terms energy: -211.508319 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -43.509 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: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -731.552196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.552196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.552196 (E_RNA) where: Base-Base interactions energy: -407.879 where: short stacking energy: -145.981 Base-Backbone interact. energy: 1.773 local terms energy: -199.446252 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -30.280 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: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -714.350554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.350554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.350554 (E_RNA) where: Base-Base interactions energy: -392.931 where: short stacking energy: -154.700 Base-Backbone interact. energy: 2.217 local terms energy: -197.636648 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -41.185 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: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -753.648837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.648837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.648837 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -159.215 Base-Backbone interact. energy: 2.255 local terms energy: -206.500445 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -43.832 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: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -750.238967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.238967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.238967 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -158.672 Base-Backbone interact. energy: 1.790 local terms energy: -204.688774 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -42.842 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: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -737.011788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.011788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.011788 (E_RNA) where: Base-Base interactions energy: -408.501 where: short stacking energy: -159.080 Base-Backbone interact. energy: 3.651 local terms energy: -206.162052 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -44.157 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: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -735.544480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.544480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.544480 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -159.345 Base-Backbone interact. energy: 7.495 local terms energy: -204.521352 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -31.434 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: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -738.096862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.096862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.096862 (E_RNA) where: Base-Base interactions energy: -407.142 where: short stacking energy: -155.637 Base-Backbone interact. energy: 2.315 local terms energy: -207.269225 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -44.186 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: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -737.551178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.551178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.551178 (E_RNA) where: Base-Base interactions energy: -409.719 where: short stacking energy: -153.020 Base-Backbone interact. energy: 1.505 local terms energy: -203.337388 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -41.785 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: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -738.825945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.825945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.825945 (E_RNA) where: Base-Base interactions energy: -408.948 where: short stacking energy: -156.725 Base-Backbone interact. energy: 0.731 local terms energy: -204.608316 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -40.089 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -45.418 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: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -728.274217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.274217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.274217 (E_RNA) where: Base-Base interactions energy: -403.382 where: short stacking energy: -147.773 Base-Backbone interact. energy: 1.455 local terms energy: -200.347475 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -30.465 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: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -728.288454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.288454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.288454 (E_RNA) where: Base-Base interactions energy: -400.304 where: short stacking energy: -151.642 Base-Backbone interact. energy: 0.863 local terms energy: -202.846743 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -42.764 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: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -720.020126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.020126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.020126 (E_RNA) where: Base-Base interactions energy: -393.559 where: short stacking energy: -147.866 Base-Backbone interact. energy: 2.002 local terms energy: -202.463434 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -39.986 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: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -754.071418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.071418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.071418 (E_RNA) where: Base-Base interactions energy: -423.126 where: short stacking energy: -157.331 Base-Backbone interact. energy: 2.145 local terms energy: -207.090720 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -43.051 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: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -744.865008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.865008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.865008 (E_RNA) where: Base-Base interactions energy: -413.928 where: short stacking energy: -160.556 Base-Backbone interact. energy: 3.875 local terms energy: -208.811843 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -33.600 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: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -743.744417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.744417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.744417 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -161.232 Base-Backbone interact. energy: 7.884 local terms energy: -214.098067 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -35.115 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: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -733.566253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.566253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.566253 (E_RNA) where: Base-Base interactions energy: -406.533 where: short stacking energy: -155.373 Base-Backbone interact. energy: 7.979 local terms energy: -209.012512 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -32.044 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: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -722.421936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.421936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.421936 (E_RNA) where: Base-Base interactions energy: -390.647 where: short stacking energy: -150.582 Base-Backbone interact. energy: 1.551 local terms energy: -207.326357 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -43.249 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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -741.055162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.055162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.055162 (E_RNA) where: Base-Base interactions energy: -409.678 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.877 local terms energy: -204.500383 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -31.555 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: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -734.719271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.719271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.719271 (E_RNA) where: Base-Base interactions energy: -411.760 where: short stacking energy: -150.605 Base-Backbone interact. energy: 4.012 local terms energy: -200.971137 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -31.373 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: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -734.931836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.931836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.931836 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -149.405 Base-Backbone interact. energy: 1.910 local terms energy: -199.777657 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -45.827 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: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -720.128341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.128341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.928341 (E_RNA) where: Base-Base interactions energy: -393.921 where: short stacking energy: -154.062 Base-Backbone interact. energy: 4.604 local terms energy: -206.611800 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -719.278781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.278781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.278781 (E_RNA) where: Base-Base interactions energy: -397.197 where: short stacking energy: -151.749 Base-Backbone interact. energy: 4.649 local terms energy: -200.731152 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -31.177 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: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -744.745271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.745271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.745271 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -160.283 Base-Backbone interact. energy: 2.040 local terms energy: -211.385597 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -34.024 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: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -747.356447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.356447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.356447 (E_RNA) where: Base-Base interactions energy: -421.340 where: short stacking energy: -154.432 Base-Backbone interact. energy: 7.259 local terms energy: -207.275034 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -44.492 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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -742.127822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.127822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.127822 (E_RNA) where: Base-Base interactions energy: -410.759 where: short stacking energy: -158.202 Base-Backbone interact. energy: 1.949 local terms energy: -207.318128 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -45.377 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: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -742.249474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.249474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.249474 (E_RNA) where: Base-Base interactions energy: -412.878 where: short stacking energy: -153.929 Base-Backbone interact. energy: 4.533 local terms energy: -207.904472 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -32.507 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: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -737.516085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.516085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.516085 (E_RNA) where: Base-Base interactions energy: -406.449 where: short stacking energy: -156.140 Base-Backbone interact. energy: 1.828 local terms energy: -206.894654 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -31.459 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: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -724.715542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.715542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.715542 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -161.706 Base-Backbone interact. energy: 2.706 local terms energy: -201.915865 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -31.271 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: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -739.962218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.962218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.962218 (E_RNA) where: Base-Base interactions energy: -413.776 where: short stacking energy: -153.614 Base-Backbone interact. energy: 7.690 local terms energy: -207.876033 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -43.216 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: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -725.752290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.752290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.752290 (E_RNA) where: Base-Base interactions energy: -396.271 where: short stacking energy: -156.645 Base-Backbone interact. energy: 1.217 local terms energy: -204.698046 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -43.564 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: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -737.293216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.293216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.293216 (E_RNA) where: Base-Base interactions energy: -408.662 where: short stacking energy: -145.465 Base-Backbone interact. energy: 5.925 local terms energy: -208.555851 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -31.782 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: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -720.179223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.179223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.179223 (E_RNA) where: Base-Base interactions energy: -393.357 where: short stacking energy: -152.115 Base-Backbone interact. energy: 2.395 local terms energy: -203.216878 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -41.289 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: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -743.414237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.414237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.414237 (E_RNA) where: Base-Base interactions energy: -409.519 where: short stacking energy: -157.475 Base-Backbone interact. energy: 2.296 local terms energy: -210.192204 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -32.145 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: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -743.845227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.845227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.845227 (E_RNA) where: Base-Base interactions energy: -416.544 where: short stacking energy: -161.297 Base-Backbone interact. energy: 1.972 local terms energy: -203.273271 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -43.242 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: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -735.766309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.766309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.766309 (E_RNA) where: Base-Base interactions energy: -407.522 where: short stacking energy: -160.288 Base-Backbone interact. energy: 3.511 local terms energy: -205.755268 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -29.042 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: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -745.023948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.023948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.023948 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -160.660 Base-Backbone interact. energy: 1.554 local terms energy: -208.298593 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -44.510 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: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -733.195011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.195011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.195011 (E_RNA) where: Base-Base interactions energy: -408.386 where: short stacking energy: -148.514 Base-Backbone interact. energy: 1.790 local terms energy: -200.599058 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -39.847 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: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -740.940866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.940866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.940866 (E_RNA) where: Base-Base interactions energy: -408.563 where: short stacking energy: -156.388 Base-Backbone interact. energy: 2.134 local terms energy: -208.512229 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -33.060 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: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -721.540769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.540769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.540769 (E_RNA) where: Base-Base interactions energy: -398.381 where: short stacking energy: -145.943 Base-Backbone interact. energy: 4.430 local terms energy: -201.590191 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -40.687 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: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -723.611005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.611005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.611005 (E_RNA) where: Base-Base interactions energy: -405.353 where: short stacking energy: -155.683 Base-Backbone interact. energy: 8.006 local terms energy: -200.264225 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -44.932 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: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -724.879099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.879099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.879099 (E_RNA) where: Base-Base interactions energy: -402.676 where: short stacking energy: -149.651 Base-Backbone interact. energy: 2.461 local terms energy: -198.664402 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -39.384 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: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -723.635493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.635493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.635493 (E_RNA) where: Base-Base interactions energy: -406.246 where: short stacking energy: -163.311 Base-Backbone interact. energy: 9.414 local terms energy: -200.803477 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -42.955 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: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -732.979982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.979982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.979982 (E_RNA) where: Base-Base interactions energy: -405.794 where: short stacking energy: -160.672 Base-Backbone interact. energy: 1.751 local terms energy: -202.937048 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -45.467 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: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -738.213833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.213833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.213833 (E_RNA) where: Base-Base interactions energy: -405.114 where: short stacking energy: -161.626 Base-Backbone interact. energy: 1.960 local terms energy: -209.059440 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -46.469 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: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -740.404143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.404143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.404143 (E_RNA) where: Base-Base interactions energy: -403.586 where: short stacking energy: -163.201 Base-Backbone interact. energy: 2.420 local terms energy: -213.238343 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -45.306 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: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -743.062919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.062919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.062919 (E_RNA) where: Base-Base interactions energy: -409.690 where: short stacking energy: -157.634 Base-Backbone interact. energy: 1.728 local terms energy: -209.100533 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -45.124 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: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -736.854827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.854827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.854827 (E_RNA) where: Base-Base interactions energy: -409.095 where: short stacking energy: -161.058 Base-Backbone interact. energy: 1.927 local terms energy: -203.686973 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -27.481 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: 219 Temperature: 1.150000 Total energy: -720.604560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.604560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.604560 (E_RNA) where: Base-Base interactions energy: -393.898 where: short stacking energy: -154.482 Base-Backbone interact. energy: 1.987 local terms energy: -202.694062 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -43.194 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: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -733.040988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.040988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.040988 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -153.933 Base-Backbone interact. energy: 7.871 local terms energy: -202.682947 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -29.314 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: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -725.930558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.930558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.930558 (E_RNA) where: Base-Base interactions energy: -403.738 where: short stacking energy: -152.496 Base-Backbone interact. energy: 2.368 local terms energy: -198.560538 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -30.435 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: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -720.614774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.614774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.614774 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -153.105 Base-Backbone interact. energy: 8.998 local terms energy: -201.664372 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -29.409 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: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -724.834298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.834298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.834298 (E_RNA) where: Base-Base interactions energy: -398.302 where: short stacking energy: -147.179 Base-Backbone interact. energy: 2.935 local terms energy: -203.467346 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -41.970 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: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -737.704117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.704117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.704117 (E_RNA) where: Base-Base interactions energy: -408.909 where: short stacking energy: -160.339 Base-Backbone interact. energy: 2.058 local terms energy: -204.853383 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -33.035 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: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -731.227504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.227504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.227504 (E_RNA) where: Base-Base interactions energy: -403.058 where: short stacking energy: -159.859 Base-Backbone interact. energy: 1.631 local terms energy: -203.801146 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -43.269 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: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -744.537822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.537822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.537822 (E_RNA) where: Base-Base interactions energy: -413.531 where: short stacking energy: -160.545 Base-Backbone interact. energy: 0.389 local terms energy: -205.394996 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -32.369 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: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -736.993295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.993295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.993295 (E_RNA) where: Base-Base interactions energy: -416.096 where: short stacking energy: -154.880 Base-Backbone interact. energy: 3.732 local terms energy: -198.629695 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -44.144 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: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -731.031948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.031948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.031948 (E_RNA) where: Base-Base interactions energy: -397.213 where: short stacking energy: -153.705 Base-Backbone interact. energy: 2.628 local terms energy: -210.446614 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -33.625 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: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -732.263936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.263936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.263936 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -162.174 Base-Backbone interact. energy: 1.825 local terms energy: -203.658732 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -44.972 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: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -721.127885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.127885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.127885 (E_RNA) where: Base-Base interactions energy: -391.866 where: short stacking energy: -153.377 Base-Backbone interact. energy: 1.969 local terms energy: -205.230886 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -42.824 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: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -726.167185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.167185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.167185 (E_RNA) where: Base-Base interactions energy: -407.839 where: short stacking energy: -153.533 Base-Backbone interact. energy: 10.240 local terms energy: -202.568620 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -41.942 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: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -721.009919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.009919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.009919 (E_RNA) where: Base-Base interactions energy: -395.233 where: short stacking energy: -151.434 Base-Backbone interact. energy: 2.480 local terms energy: -202.257511 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -42.777 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: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -713.409058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.409058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.409058 (E_RNA) where: Base-Base interactions energy: -391.621 where: short stacking energy: -148.535 Base-Backbone interact. energy: 7.952 local terms energy: -203.739723 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -29.553 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: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -730.142631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.142631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.142631 (E_RNA) where: Base-Base interactions energy: -397.247 where: short stacking energy: -155.232 Base-Backbone interact. energy: 1.136 local terms energy: -208.032136 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: -126.000 (S_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: 221 Temperature: 0.950000 Total energy: -744.786833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.786833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.786833 (E_RNA) where: Base-Base interactions energy: -413.232 where: short stacking energy: -163.161 Base-Backbone interact. energy: 2.009 local terms energy: -207.563740 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -45.287 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: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -735.047506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.047506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.047506 (E_RNA) where: Base-Base interactions energy: -400.319 where: short stacking energy: -159.110 Base-Backbone interact. energy: 2.175 local terms energy: -210.903368 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -34.493 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: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -736.927015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.927015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.927015 (E_RNA) where: Base-Base interactions energy: -409.209 where: short stacking energy: -159.593 Base-Backbone interact. energy: 5.179 local terms energy: -206.896871 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -46.016 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: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -737.381785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.381785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.381785 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -155.435 Base-Backbone interact. energy: 2.673 local terms energy: -204.646247 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -42.632 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: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -733.372266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.372266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.372266 (E_RNA) where: Base-Base interactions energy: -397.122 where: short stacking energy: -154.114 Base-Backbone interact. energy: 2.835 local terms energy: -213.085893 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -43.979 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: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -723.627348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.627348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.627348 (E_RNA) where: Base-Base interactions energy: -399.584 where: short stacking energy: -151.885 Base-Backbone interact. energy: 2.209 local terms energy: -200.252589 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -30.100 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: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -722.661249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.661249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.661249 (E_RNA) where: Base-Base interactions energy: -411.665 where: short stacking energy: -152.040 Base-Backbone interact. energy: 8.964 local terms energy: -193.961182 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -25.194 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: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -718.545547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.545547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.545547 (E_RNA) where: Base-Base interactions energy: -398.398 where: short stacking energy: -153.006 Base-Backbone interact. energy: 7.838 local terms energy: -201.985866 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -32.188 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: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -718.586454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.586454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.586454 (E_RNA) where: Base-Base interactions energy: -394.241 where: short stacking energy: -153.639 Base-Backbone interact. energy: 1.191 local terms energy: -199.535620 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -30.974 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: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -743.637824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.637824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.637824 (E_RNA) where: Base-Base interactions energy: -408.261 where: short stacking energy: -158.482 Base-Backbone interact. energy: 2.018 local terms energy: -211.394784 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -44.352 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -750.291229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.291229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.291229 (E_RNA) where: Base-Base interactions energy: -421.586 where: short stacking energy: -154.255 Base-Backbone interact. energy: 1.925 local terms energy: -204.629977 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -30.350 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: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -739.314358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.314358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.314358 (E_RNA) where: Base-Base interactions energy: -407.147 where: short stacking energy: -161.816 Base-Backbone interact. energy: 1.804 local terms energy: -207.971398 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -44.678 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: 222 Temperature: 1.050000 Total energy: -727.126703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.126703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.126703 (E_RNA) where: Base-Base interactions energy: -396.040 where: short stacking energy: -152.868 Base-Backbone interact. energy: 2.304 local terms energy: -207.390423 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -32.921 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: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -735.813524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.813524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.813524 (E_RNA) where: Base-Base interactions energy: -403.081 where: short stacking energy: -158.563 Base-Backbone interact. energy: 2.679 local terms energy: -209.412275 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -45.211 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: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -735.384347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.384347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.384347 (E_RNA) where: Base-Base interactions energy: -403.831 where: short stacking energy: -158.076 Base-Backbone interact. energy: 2.907 local terms energy: -208.459796 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -47.499 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: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -731.839183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.839183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.839183 (E_RNA) where: Base-Base interactions energy: -402.421 where: short stacking energy: -157.362 Base-Backbone interact. energy: 7.766 local terms energy: -211.184732 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -44.943 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: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -720.148849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.148849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.148849 (E_RNA) where: Base-Base interactions energy: -394.902 where: short stacking energy: -147.731 Base-Backbone interact. energy: 2.503 local terms energy: -201.750100 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -32.506 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: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -723.834825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.834825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.834825 (E_RNA) where: Base-Base interactions energy: -399.118 where: short stacking energy: -153.692 Base-Backbone interact. energy: 7.809 local terms energy: -206.525764 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -714.529702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.529702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529702 (E_RNA) where: Base-Base interactions energy: -397.466 where: short stacking energy: -149.303 Base-Backbone interact. energy: 9.620 local terms energy: -200.683416 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -31.475 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: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -748.603601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.603601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.603601 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -159.455 Base-Backbone interact. energy: 2.122 local terms energy: -205.082506 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -28.643 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: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -750.079412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.079412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.079412 (E_RNA) where: Base-Base interactions energy: -421.064 where: short stacking energy: -160.550 Base-Backbone interact. energy: 3.773 local terms energy: -206.788733 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -31.796 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: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -726.870052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.870052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.870052 (E_RNA) where: Base-Base interactions energy: -399.604 where: short stacking energy: -151.851 Base-Backbone interact. energy: 1.731 local terms energy: -202.996857 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -42.478 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: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -743.889400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.889400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.889400 (E_RNA) where: Base-Base interactions energy: -412.971 where: short stacking energy: -154.097 Base-Backbone interact. energy: 1.937 local terms energy: -206.855654 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -32.596 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: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -738.931724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.931724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.731724 (E_RNA) where: Base-Base interactions energy: -404.206 where: short stacking energy: -158.312 Base-Backbone interact. energy: 1.162 local terms energy: -211.687499 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -728.124137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.124137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.124137 (E_RNA) where: Base-Base interactions energy: -395.867 where: short stacking energy: -157.284 Base-Backbone interact. energy: 4.771 local terms energy: -211.029010 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -34.980 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: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -729.145190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.145190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.145190 (E_RNA) where: Base-Base interactions energy: -406.588 where: short stacking energy: -153.434 Base-Backbone interact. energy: 2.021 local terms energy: -198.578539 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -42.384 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: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -719.176406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.176406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.176406 (E_RNA) where: Base-Base interactions energy: -392.146 where: short stacking energy: -150.809 Base-Backbone interact. energy: 7.744 local terms energy: -208.773741 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -31.081 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: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -716.897215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.897215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.897215 (E_RNA) where: Base-Base interactions energy: -394.340 where: short stacking energy: -148.118 Base-Backbone interact. energy: 1.828 local terms energy: -198.385338 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -29.115 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: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -716.568213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.568213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.568213 (E_RNA) where: Base-Base interactions energy: -394.477 where: short stacking energy: -148.982 Base-Backbone interact. energy: 1.634 local terms energy: -197.725247 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -41.107 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: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -754.964034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.964034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.964034 (E_RNA) where: Base-Base interactions energy: -425.610 where: short stacking energy: -160.079 Base-Backbone interact. energy: 2.021 local terms energy: -205.375225 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -44.852 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: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -745.377667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.377667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.377667 (E_RNA) where: Base-Base interactions energy: -412.241 where: short stacking energy: -159.377 Base-Backbone interact. energy: 2.056 local terms energy: -209.192894 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -46.502 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: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -742.707609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.707609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.707609 (E_RNA) where: Base-Base interactions energy: -411.468 where: short stacking energy: -161.527 Base-Backbone interact. energy: 2.719 local terms energy: -207.958566 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -46.718 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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -728.498788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.498788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.498788 (E_RNA) where: Base-Base interactions energy: -404.614 where: short stacking energy: -155.190 Base-Backbone interact. energy: 1.853 local terms energy: -199.737853 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -29.219 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: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -731.310303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.310303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.310303 (E_RNA) where: Base-Base interactions energy: -405.383 where: short stacking energy: -158.707 Base-Backbone interact. energy: 3.065 local terms energy: -202.991363 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -44.393 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -737.819657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.819657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.819657 (E_RNA) where: Base-Base interactions energy: -420.833 where: short stacking energy: -153.743 Base-Backbone interact. energy: 7.543 local terms energy: -198.529323 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -29.102 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: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -713.539217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.539217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.539217 (E_RNA) where: Base-Base interactions energy: -391.903 where: short stacking energy: -145.796 Base-Backbone interact. energy: 2.170 local terms energy: -197.806163 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -41.124 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: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -723.711700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.711700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.711700 (E_RNA) where: Base-Base interactions energy: -394.711 where: short stacking energy: -152.948 Base-Backbone interact. energy: 1.907 local terms energy: -204.907728 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -29.811 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: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -721.656362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.656362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.656362 (E_RNA) where: Base-Base interactions energy: -392.516 where: short stacking energy: -145.895 Base-Backbone interact. energy: 1.617 local terms energy: -204.757551 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -35.303 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: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -714.221748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.221748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.221748 (E_RNA) where: Base-Base interactions energy: -392.356 where: short stacking energy: -151.531 Base-Backbone interact. energy: 1.556 local terms energy: -197.421253 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -33.185 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: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -753.905494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.905494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.905494 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -160.535 Base-Backbone interact. energy: 2.354 local terms energy: -205.441851 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -44.073 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: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -742.422759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.422759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.422759 (E_RNA) where: Base-Base interactions energy: -411.094 where: short stacking energy: -158.347 Base-Backbone interact. energy: 1.786 local terms energy: -207.115448 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -43.778 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: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -739.942879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.942879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.942879 (E_RNA) where: Base-Base interactions energy: -409.202 where: short stacking energy: -157.492 Base-Backbone interact. energy: 1.187 local terms energy: -205.927910 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -32.764 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: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -735.451509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.451509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.451509 (E_RNA) where: Base-Base interactions energy: -407.220 where: short stacking energy: -161.602 Base-Backbone interact. energy: 1.878 local terms energy: -204.109201 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -33.933 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -734.174878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.174878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.174878 (E_RNA) where: Base-Base interactions energy: -405.161 where: short stacking energy: -160.440 Base-Backbone interact. energy: 1.557 local terms energy: -204.570818 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -43.833 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: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -731.858131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.858131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.858131 (E_RNA) where: Base-Base interactions energy: -409.774 where: short stacking energy: -153.033 Base-Backbone interact. energy: 7.836 local terms energy: -203.919971 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -33.575 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: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -726.750743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.750743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.750743 (E_RNA) where: Base-Base interactions energy: -402.912 where: short stacking energy: -154.078 Base-Backbone interact. energy: 5.940 local terms energy: -203.778943 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -45.922 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: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -718.765576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.765576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.765576 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -149.057 Base-Backbone interact. energy: 4.686 local terms energy: -199.819799 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -43.986 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: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -717.410456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.410456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.410456 (E_RNA) where: Base-Base interactions energy: -395.867 where: short stacking energy: -153.261 Base-Backbone interact. energy: 1.922 local terms energy: -197.465691 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -38.743 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: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -721.515945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.515945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.515945 (E_RNA) where: Base-Base interactions energy: -398.958 where: short stacking energy: -149.920 Base-Backbone interact. energy: 1.896 local terms energy: -198.453969 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -41.249 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: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -749.948159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.948159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.948159 (E_RNA) where: Base-Base interactions energy: -422.180 where: short stacking energy: -155.855 Base-Backbone interact. energy: 1.938 local terms energy: -203.705393 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -30.507 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: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -745.450003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.450003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.450003 (E_RNA) where: Base-Base interactions energy: -412.607 where: short stacking energy: -157.503 Base-Backbone interact. energy: 1.930 local terms energy: -208.772501 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -43.613 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -744.839824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.839824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.839824 (E_RNA) where: Base-Base interactions energy: -409.549 where: short stacking energy: -159.514 Base-Backbone interact. energy: 1.556 local terms energy: -210.847637 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -45.211 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: 226 Temperature: 1.050000 Total energy: -743.867903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.867903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.867903 (E_RNA) where: Base-Base interactions energy: -416.466 where: short stacking energy: -153.690 Base-Backbone interact. energy: 2.091 local terms energy: -203.492800 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -32.811 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: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -731.318931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.318931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.318931 (E_RNA) where: Base-Base interactions energy: -402.276 where: short stacking energy: -152.962 Base-Backbone interact. energy: 1.412 local terms energy: -204.454558 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -33.009 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: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -727.790444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.790444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.790444 (E_RNA) where: Base-Base interactions energy: -409.910 where: short stacking energy: -150.991 Base-Backbone interact. energy: 9.734 local terms energy: -201.614337 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -44.349 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: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -733.274615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.274615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.274615 (E_RNA) where: Base-Base interactions energy: -405.294 where: short stacking energy: -150.126 Base-Backbone interact. energy: 1.930 local terms energy: -203.909766 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -29.524 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: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -722.924924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.924924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.924924 (E_RNA) where: Base-Base interactions energy: -400.546 where: short stacking energy: -153.272 Base-Backbone interact. energy: 1.660 local terms energy: -198.038849 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -28.856 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: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -729.814118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.814118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.814118 (E_RNA) where: Base-Base interactions energy: -409.647 where: short stacking energy: -159.704 Base-Backbone interact. energy: 5.641 local terms energy: -199.807587 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -43.068 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -717.707635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.707635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.707635 (E_RNA) where: Base-Base interactions energy: -395.275 where: short stacking energy: -147.664 Base-Backbone interact. energy: 2.053 local terms energy: -198.485377 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -43.116 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: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -749.602605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.602605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.602605 (E_RNA) where: Base-Base interactions energy: -418.589 where: short stacking energy: -159.225 Base-Backbone interact. energy: 2.061 local terms energy: -207.074675 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -31.249 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: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -748.938429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.938429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.938429 (E_RNA) where: Base-Base interactions energy: -415.013 where: short stacking energy: -159.118 Base-Backbone interact. energy: 0.906 local terms energy: -208.832212 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -43.251 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: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -730.496181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.496181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.496181 (E_RNA) where: Base-Base interactions energy: -401.438 where: short stacking energy: -155.752 Base-Backbone interact. energy: 1.196 local terms energy: -204.253750 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -40.058 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: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -733.199025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.199025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.199025 (E_RNA) where: Base-Base interactions energy: -402.814 where: short stacking energy: -156.010 Base-Backbone interact. energy: 3.934 local terms energy: -208.319537 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -43.003 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: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -746.279799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.279799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.279799 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -162.617 Base-Backbone interact. energy: 1.545 local terms energy: -205.781056 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -32.875 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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -732.279549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.279549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.879549 (E_RNA) where: Base-Base interactions energy: -413.347 where: short stacking energy: -156.889 Base-Backbone interact. energy: 2.707 local terms energy: -199.239232 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -42.784 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: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -736.674313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.674313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.674313 (E_RNA) where: Base-Base interactions energy: -406.369 where: short stacking energy: -153.531 Base-Backbone interact. energy: 3.265 local terms energy: -207.570305 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -33.709 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: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -723.074867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.074867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.074867 (E_RNA) where: Base-Base interactions energy: -393.277 where: short stacking energy: -154.829 Base-Backbone interact. energy: 1.006 local terms energy: -204.803498 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -44.009 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: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -724.475659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.475659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.475659 (E_RNA) where: Base-Base interactions energy: -399.846 where: short stacking energy: -154.228 Base-Backbone interact. energy: 1.353 local terms energy: -199.982929 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -42.371 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -716.122141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.122141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.122141 (E_RNA) where: Base-Base interactions energy: -388.723 where: short stacking energy: -146.565 Base-Backbone interact. energy: 2.023 local terms energy: -203.422720 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -31.628 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: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -749.420538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.420538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.420538 (E_RNA) where: Base-Base interactions energy: -416.313 where: short stacking energy: -153.710 Base-Backbone interact. energy: 1.650 local terms energy: -208.757501 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -32.262 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: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -746.392276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.392276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.392276 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -162.530 Base-Backbone interact. energy: 1.226 local terms energy: -203.926881 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -31.296 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: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -740.228465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.228465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.228465 (E_RNA) where: Base-Base interactions energy: -406.429 where: short stacking energy: -153.415 Base-Backbone interact. energy: 1.816 local terms energy: -209.615813 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -42.983 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: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -735.507343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.507343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.507343 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -156.214 Base-Backbone interact. energy: 2.029 local terms energy: -205.044299 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -31.930 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: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -738.841653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.841653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.841653 (E_RNA) where: Base-Base interactions energy: -411.270 where: short stacking energy: -161.001 Base-Backbone interact. energy: 4.489 local terms energy: -206.060392 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -31.621 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: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -726.603304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.603304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.603304 (E_RNA) where: Base-Base interactions energy: -397.961 where: short stacking energy: -152.278 Base-Backbone interact. energy: 1.805 local terms energy: -204.447071 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -33.697 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: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -736.395832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.395832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.395832 (E_RNA) where: Base-Base interactions energy: -407.066 where: short stacking energy: -153.656 Base-Backbone interact. energy: 6.168 local terms energy: -209.497360 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -33.997 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: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -718.650697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.650697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.650697 (E_RNA) where: Base-Base interactions energy: -398.102 where: short stacking energy: -145.213 Base-Backbone interact. energy: 1.919 local terms energy: -196.468447 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -42.764 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: 228 Temperature: 1.300000 Total energy: -719.831166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.831166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.831166 (E_RNA) where: Base-Base interactions energy: -396.976 where: short stacking energy: -158.186 Base-Backbone interact. energy: 3.547 local terms energy: -200.402373 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -30.024 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: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -721.622485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.622485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.622485 (E_RNA) where: Base-Base interactions energy: -394.952 where: short stacking energy: -149.912 Base-Backbone interact. energy: 2.417 local terms energy: -203.087689 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -41.250 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: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -742.627999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.627999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.627999 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -156.057 Base-Backbone interact. energy: 1.999 local terms energy: -209.952133 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -31.646 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: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -734.333902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.333902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.333902 (E_RNA) where: Base-Base interactions energy: -406.924 where: short stacking energy: -153.397 Base-Backbone interact. energy: 6.651 local terms energy: -208.060566 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -43.265 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: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -725.646161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.646161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.646161 (E_RNA) where: Base-Base interactions energy: -394.775 where: short stacking energy: -159.989 Base-Backbone interact. energy: 1.701 local terms energy: -206.572236 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -28.753 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -743.126383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.126383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.126383 (E_RNA) where: Base-Base interactions energy: -418.062 where: short stacking energy: -157.879 Base-Backbone interact. energy: 2.738 local terms energy: -201.802519 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -43.243 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -739.338601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.338601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.338601 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -154.029 Base-Backbone interact. energy: 4.299 local terms energy: -207.695094 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: -126.000 (S_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: 229 Temperature: 1.150000 Total energy: -738.346861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.346861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.346861 (E_RNA) where: Base-Base interactions energy: -411.703 where: short stacking energy: -149.661 Base-Backbone interact. energy: 1.976 local terms energy: -202.620554 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -41.494 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: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -723.678615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.678615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.678615 (E_RNA) where: Base-Base interactions energy: -397.076 where: short stacking energy: -153.598 Base-Backbone interact. energy: 3.320 local terms energy: -203.922296 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -43.736 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -717.250438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.250438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.250438 (E_RNA) where: Base-Base interactions energy: -387.279 where: short stacking energy: -152.145 Base-Backbone interact. energy: 0.621 local terms energy: -204.592151 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -32.599 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -725.759523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.759523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.759523 (E_RNA) where: Base-Base interactions energy: -401.514 where: short stacking energy: -155.462 Base-Backbone interact. energy: 9.439 local terms energy: -207.684260 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -44.250 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: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -731.165417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.165417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.165417 (E_RNA) where: Base-Base interactions energy: -407.485 where: short stacking energy: -151.082 Base-Backbone interact. energy: 2.020 local terms energy: -199.700876 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -42.375 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: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -747.874733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.874733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.874733 (E_RNA) where: Base-Base interactions energy: -413.006 where: short stacking energy: -162.188 Base-Backbone interact. energy: 1.071 local terms energy: -209.939703 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -34.229 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: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -743.052010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.052010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.052010 (E_RNA) where: Base-Base interactions energy: -407.516 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.155 local terms energy: -209.380985 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -29.573 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -740.576503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.576503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.576503 (E_RNA) where: Base-Base interactions energy: -408.445 where: short stacking energy: -158.023 Base-Backbone interact. energy: 1.947 local terms energy: -208.078354 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -35.263 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -728.061482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.061482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.061482 (E_RNA) where: Base-Base interactions energy: -394.283 where: short stacking energy: -156.225 Base-Backbone interact. energy: 2.942 local terms energy: -210.719798 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -46.899 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: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -743.500237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.500237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.500237 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -153.241 Base-Backbone interact. energy: 1.662 local terms energy: -203.684456 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -41.785 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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -729.300241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.300241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.300241 (E_RNA) where: Base-Base interactions energy: -400.235 where: short stacking energy: -161.841 Base-Backbone interact. energy: 1.780 local terms energy: -204.845456 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -45.589 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: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -734.696207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.696207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.696207 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -156.414 Base-Backbone interact. energy: 9.069 local terms energy: -207.236534 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -45.193 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: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -710.946117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.946117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.946117 (E_RNA) where: Base-Base interactions energy: -385.571 where: short stacking energy: -151.556 Base-Backbone interact. energy: 1.913 local terms energy: -201.287406 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -40.730 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: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -720.767358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.767358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.767358 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -157.842 Base-Backbone interact. energy: 3.382 local terms energy: -191.954047 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -27.433 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: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -717.327886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.327886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.327886 (E_RNA) where: Base-Base interactions energy: -404.670 where: short stacking energy: -156.863 Base-Backbone interact. energy: 9.517 local terms energy: -196.174491 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -28.306 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: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -745.188719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.188719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.188719 (E_RNA) where: Base-Base interactions energy: -410.253 where: short stacking energy: -163.163 Base-Backbone interact. energy: 1.862 local terms energy: -210.797710 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -46.344 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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -749.957646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.957646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.757646 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -161.099 Base-Backbone interact. energy: 1.551 local terms energy: -209.748849 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -744.259927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.259927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.259927 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -157.261 Base-Backbone interact. energy: 1.708 local terms energy: -211.536085 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -44.803 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: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -727.028161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.028161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.028161 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -151.224 Base-Backbone interact. energy: 4.525 local terms energy: -206.107193 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -42.014 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: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -725.127415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.127415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.127415 (E_RNA) where: Base-Base interactions energy: -404.992 where: short stacking energy: -159.754 Base-Backbone interact. energy: 3.496 local terms energy: -197.632055 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -43.581 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: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -721.806838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.806838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.806838 (E_RNA) where: Base-Base interactions energy: -400.301 where: short stacking energy: -157.535 Base-Backbone interact. energy: 9.562 local terms energy: -205.067650 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -32.271 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: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -727.160896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.160896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.160896 (E_RNA) where: Base-Base interactions energy: -402.618 where: short stacking energy: -158.840 Base-Backbone interact. energy: 1.362 local terms energy: -199.905088 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -43.876 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: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -718.241496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.241496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.041496 (E_RNA) where: Base-Base interactions energy: -390.999 where: short stacking energy: -148.695 Base-Backbone interact. energy: 1.431 local terms energy: -204.474183 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -704.453519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.453519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853519 (E_RNA) where: Base-Base interactions energy: -382.421 where: short stacking energy: -153.589 Base-Backbone interact. energy: 3.230 local terms energy: -204.662921 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -45.751 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: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -732.424722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.424722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.424722 (E_RNA) where: Base-Base interactions energy: -409.073 where: short stacking energy: -147.904 Base-Backbone interact. energy: 7.782 local terms energy: -205.133420 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -43.841 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: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -742.178441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.178441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.178441 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -161.647 Base-Backbone interact. energy: 7.868 local terms energy: -211.528996 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -45.494 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: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -742.513740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.513740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.513740 (E_RNA) where: Base-Base interactions energy: -411.856 where: short stacking energy: -155.639 Base-Backbone interact. energy: 2.842 local terms energy: -207.500412 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -42.212 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: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -746.562160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.562160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.562160 (E_RNA) where: Base-Base interactions energy: -411.631 where: short stacking energy: -159.635 Base-Backbone interact. energy: 1.915 local terms energy: -210.845797 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -44.891 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: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -732.854600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.854600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.854600 (E_RNA) where: Base-Base interactions energy: -404.483 where: short stacking energy: -158.857 Base-Backbone interact. energy: 1.540 local terms energy: -203.911450 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -34.051 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: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -733.708665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.708665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.708665 (E_RNA) where: Base-Base interactions energy: -414.998 where: short stacking energy: -154.329 Base-Backbone interact. energy: 7.836 local terms energy: -200.547397 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -43.661 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: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -740.840476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.840476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.840476 (E_RNA) where: Base-Base interactions energy: -410.455 where: short stacking energy: -157.970 Base-Backbone interact. energy: 2.174 local terms energy: -206.559823 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -28.206 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: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -728.924899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.924899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.724899 (E_RNA) where: Base-Base interactions energy: -401.891 where: short stacking energy: -148.625 Base-Backbone interact. energy: 2.847 local terms energy: -205.681376 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -718.911784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.911784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.911784 (E_RNA) where: Base-Base interactions energy: -393.833 where: short stacking energy: -155.237 Base-Backbone interact. energy: 2.133 local terms energy: -201.211704 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -46.396 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: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -718.900387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.900387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.900387 (E_RNA) where: Base-Base interactions energy: -401.850 where: short stacking energy: -156.822 Base-Backbone interact. energy: 7.368 local terms energy: -198.418132 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -45.597 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: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -723.088866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.088866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.088866 (E_RNA) where: Base-Base interactions energy: -403.688 where: short stacking energy: -153.586 Base-Backbone interact. energy: 9.052 local terms energy: -202.452833 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -41.536 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: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -750.014344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.014344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.014344 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -163.830 Base-Backbone interact. energy: 7.574 local terms energy: -208.804885 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -45.469 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: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -741.289064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.289064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.289064 (E_RNA) where: Base-Base interactions energy: -410.802 where: short stacking energy: -156.552 Base-Backbone interact. energy: 2.212 local terms energy: -206.698424 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -46.215 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: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -745.051165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.051165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.051165 (E_RNA) where: Base-Base interactions energy: -409.875 where: short stacking energy: -156.467 Base-Backbone interact. energy: 2.004 local terms energy: -211.179895 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -33.657 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: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -738.564735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.564735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.564735 (E_RNA) where: Base-Base interactions energy: -405.922 where: short stacking energy: -156.410 Base-Backbone interact. energy: 2.747 local terms energy: -209.389153 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -45.922 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: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -735.053161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.053161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.053161 (E_RNA) where: Base-Base interactions energy: -403.871 where: short stacking energy: -154.987 Base-Backbone interact. energy: 3.287 local terms energy: -208.469805 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -35.109 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: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -730.560157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.560157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.560157 (E_RNA) where: Base-Base interactions energy: -401.418 where: short stacking energy: -156.039 Base-Backbone interact. energy: 3.179 local terms energy: -206.320465 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -33.398 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: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -733.940076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.940076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.940076 (E_RNA) where: Base-Base interactions energy: -406.474 where: short stacking energy: -152.247 Base-Backbone interact. energy: 2.197 local terms energy: -203.662809 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -31.336 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: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -728.699875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.699875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.699875 (E_RNA) where: Base-Base interactions energy: -404.255 where: short stacking energy: -158.091 Base-Backbone interact. energy: 1.614 local terms energy: -200.058685 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -31.175 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: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -721.578137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.578137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.578137 (E_RNA) where: Base-Base interactions energy: -398.004 where: short stacking energy: -149.412 Base-Backbone interact. energy: 3.321 local terms energy: -200.895468 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -39.739 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: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -722.725448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.725448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.725448 (E_RNA) where: Base-Base interactions energy: -401.150 where: short stacking energy: -153.756 Base-Backbone interact. energy: 7.788 local terms energy: -203.362857 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -43.373 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: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -745.090442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.090442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.090442 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -159.168 Base-Backbone interact. energy: 7.883 local terms energy: -213.017709 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -46.387 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: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -751.104238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.104238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.104238 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -156.525 Base-Backbone interact. energy: 2.220 local terms energy: -205.999704 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -44.676 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: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -733.288818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.288818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.288818 (E_RNA) where: Base-Base interactions energy: -407.704 where: short stacking energy: -158.513 Base-Backbone interact. energy: 7.076 local terms energy: -206.661225 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -31.649 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: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -745.890773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.890773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.890773 (E_RNA) where: Base-Base interactions energy: -413.206 where: short stacking energy: -160.963 Base-Backbone interact. energy: 2.706 local terms energy: -209.390996 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -32.103 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: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -733.290907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.290907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.290907 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -154.779 Base-Backbone interact. energy: 1.878 local terms energy: -199.284234 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: -126.000 (S_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: 234 Temperature: 1.150000 Total energy: -734.685655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.685655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.685655 (E_RNA) where: Base-Base interactions energy: -408.060 where: short stacking energy: -156.649 Base-Backbone interact. energy: 2.725 local terms energy: -203.350736 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -45.241 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: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -717.845693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.845693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.845693 (E_RNA) where: Base-Base interactions energy: -391.728 where: short stacking energy: -151.822 Base-Backbone interact. energy: 3.293 local terms energy: -203.410963 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -45.235 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: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -735.385131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.385131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.385131 (E_RNA) where: Base-Base interactions energy: -402.651 where: short stacking energy: -158.040 Base-Backbone interact. energy: 2.497 local terms energy: -209.231659 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -32.083 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: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -731.927399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.927399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.927399 (E_RNA) where: Base-Base interactions energy: -407.019 where: short stacking energy: -162.373 Base-Backbone interact. energy: 1.992 local terms energy: -200.900621 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -32.857 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: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -715.871671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.871671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.671671 (E_RNA) where: Base-Base interactions energy: -390.680 where: short stacking energy: -147.973 Base-Backbone interact. energy: 2.103 local terms energy: -203.095459 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -743.240935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.240935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.240935 (E_RNA) where: Base-Base interactions energy: -416.275 where: short stacking energy: -159.500 Base-Backbone interact. energy: 7.653 local terms energy: -208.619202 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -44.393 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: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -743.381856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.381856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.381856 (E_RNA) where: Base-Base interactions energy: -413.316 where: short stacking energy: -160.932 Base-Backbone interact. energy: 1.994 local terms energy: -206.058972 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -32.735 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: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -742.467034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.467034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.467034 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -161.277 Base-Backbone interact. energy: 1.968 local terms energy: -201.960232 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -44.407 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: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -733.030734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.030734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.030734 (E_RNA) where: Base-Base interactions energy: -409.474 where: short stacking energy: -153.677 Base-Backbone interact. energy: 1.878 local terms energy: -199.434828 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -43.431 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: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -743.712642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.712642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.712642 (E_RNA) where: Base-Base interactions energy: -412.821 where: short stacking energy: -158.361 Base-Backbone interact. energy: 1.491 local terms energy: -206.382768 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -33.366 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: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -729.044682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.044682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.044682 (E_RNA) where: Base-Base interactions energy: -407.892 where: short stacking energy: -155.407 Base-Backbone interact. energy: 8.784 local terms energy: -203.936005 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -43.046 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: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -733.428121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.428121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.428121 (E_RNA) where: Base-Base interactions energy: -407.919 where: short stacking energy: -153.772 Base-Backbone interact. energy: 3.928 local terms energy: -203.437408 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -31.546 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: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -727.879381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.879381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.879381 (E_RNA) where: Base-Base interactions energy: -405.837 where: short stacking energy: -148.338 Base-Backbone interact. energy: 4.212 local terms energy: -200.253905 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -31.187 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: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -719.760271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.760271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.760271 (E_RNA) where: Base-Base interactions energy: -397.771 where: short stacking energy: -155.388 Base-Backbone interact. energy: 5.392 local terms energy: -201.381181 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -28.607 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: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -711.234201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.234201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.234201 (E_RNA) where: Base-Base interactions energy: -391.203 where: short stacking energy: -147.937 Base-Backbone interact. energy: 2.808 local terms energy: -196.839709 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -41.139 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: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -745.495013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.495013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.495013 (E_RNA) where: Base-Base interactions energy: -410.503 where: short stacking energy: -161.840 Base-Backbone interact. energy: 0.668 local terms energy: -209.659886 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -34.261 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: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -742.461716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.461716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.461716 (E_RNA) where: Base-Base interactions energy: -418.243 where: short stacking energy: -159.137 Base-Backbone interact. energy: 8.665 local terms energy: -206.883309 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -44.654 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: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -745.925999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.925999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.925999 (E_RNA) where: Base-Base interactions energy: -414.137 where: short stacking energy: -158.526 Base-Backbone interact. energy: 2.696 local terms energy: -208.485744 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -44.468 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: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -736.822710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.822710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.822710 (E_RNA) where: Base-Base interactions energy: -405.063 where: short stacking energy: -152.457 Base-Backbone interact. energy: 1.419 local terms energy: -207.179157 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -41.516 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: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -726.020730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.020730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.020730 (E_RNA) where: Base-Base interactions energy: -397.174 where: short stacking energy: -153.567 Base-Backbone interact. energy: 2.663 local terms energy: -205.509554 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -34.570 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: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -730.763881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.763881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.763881 (E_RNA) where: Base-Base interactions energy: -407.233 where: short stacking energy: -151.209 Base-Backbone interact. energy: 7.864 local terms energy: -205.395243 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -44.305 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -728.922638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.922638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.922638 (E_RNA) where: Base-Base interactions energy: -409.553 where: short stacking energy: -155.637 Base-Backbone interact. energy: 4.276 local terms energy: -197.646154 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -26.973 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: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -729.508193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.508193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.508193 (E_RNA) where: Base-Base interactions energy: -400.188 where: short stacking energy: -158.426 Base-Backbone interact. energy: 1.847 local terms energy: -205.167049 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -31.615 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: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -723.716631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.716631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.716631 (E_RNA) where: Base-Base interactions energy: -398.998 where: short stacking energy: -155.998 Base-Backbone interact. energy: 0.775 local terms energy: -199.494015 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -26.148 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: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -713.127388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.127388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.127388 (E_RNA) where: Base-Base interactions energy: -387.217 where: short stacking energy: -150.342 Base-Backbone interact. energy: 2.787 local terms energy: -202.697771 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -47.058 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: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -746.910169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.910169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.910169 (E_RNA) where: Base-Base interactions energy: -418.140 where: short stacking energy: -165.838 Base-Backbone interact. energy: 2.194 local terms energy: -204.964549 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -45.228 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: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -744.884700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.884700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.884700 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -157.816 Base-Backbone interact. energy: 3.028 local terms energy: -206.893307 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -32.564 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: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -746.955005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.955005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.955005 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -152.562 Base-Backbone interact. energy: 7.869 local terms energy: -209.028207 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -32.687 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: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -732.653436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.653436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.653436 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -155.097 Base-Backbone interact. energy: 2.114 local terms energy: -202.376862 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -28.897 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: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -726.436767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.436767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.436767 (E_RNA) where: Base-Base interactions energy: -397.775 where: short stacking energy: -154.825 Base-Backbone interact. energy: 1.539 local terms energy: -204.200703 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -31.979 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: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -735.664287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.664287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.664287 (E_RNA) where: Base-Base interactions energy: -415.866 where: short stacking energy: -157.356 Base-Backbone interact. energy: 7.868 local terms energy: -201.666469 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -44.329 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -728.008816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.008816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.008816 (E_RNA) where: Base-Base interactions energy: -404.600 where: short stacking energy: -156.421 Base-Backbone interact. energy: 1.771 local terms energy: -199.180025 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -29.070 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -720.210806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.210806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.210806 (E_RNA) where: Base-Base interactions energy: -399.427 where: short stacking energy: -154.581 Base-Backbone interact. energy: 7.978 local terms energy: -202.762231 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -32.875 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: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -719.254346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.254346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.254346 (E_RNA) where: Base-Base interactions energy: -398.409 where: short stacking energy: -153.350 Base-Backbone interact. energy: 1.927 local terms energy: -196.773055 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -26.761 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: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -726.843569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.843569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.843569 (E_RNA) where: Base-Base interactions energy: -404.769 where: short stacking energy: -151.537 Base-Backbone interact. energy: 4.094 local terms energy: -200.169138 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -30.227 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: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -750.555012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.555012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.555012 (E_RNA) where: Base-Base interactions energy: -417.037 where: short stacking energy: -164.387 Base-Backbone interact. energy: 3.308 local terms energy: -210.825559 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -32.606 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: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -742.810367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.810367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.810367 (E_RNA) where: Base-Base interactions energy: -413.159 where: short stacking energy: -161.430 Base-Backbone interact. energy: 1.906 local terms energy: -205.557408 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -33.654 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: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -740.292149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.292149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.292149 (E_RNA) where: Base-Base interactions energy: -415.446 where: short stacking energy: -155.792 Base-Backbone interact. energy: 7.865 local terms energy: -206.711331 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -41.818 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: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -739.975368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.975368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.975368 (E_RNA) where: Base-Base interactions energy: -409.122 where: short stacking energy: -158.366 Base-Backbone interact. energy: 1.751 local terms energy: -206.604720 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -27.973 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: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -736.614874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.614874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.614874 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -151.262 Base-Backbone interact. energy: 7.608 local terms energy: -202.352794 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -41.234 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -726.599705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.599705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.599705 (E_RNA) where: Base-Base interactions energy: -400.268 where: short stacking energy: -152.929 Base-Backbone interact. energy: 5.026 local terms energy: -205.357989 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -32.226 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: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -720.547740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.547740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.547740 (E_RNA) where: Base-Base interactions energy: -402.303 where: short stacking energy: -150.013 Base-Backbone interact. energy: 8.099 local terms energy: -200.343917 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -41.710 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -41.583 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: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -723.889908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.889908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.889908 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -148.609 Base-Backbone interact. energy: 3.238 local terms energy: -195.103173 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -30.786 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: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -725.351407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.351407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.351407 (E_RNA) where: Base-Base interactions energy: -403.033 where: short stacking energy: -151.794 Base-Backbone interact. energy: 5.593 local terms energy: -201.910912 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -42.060 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: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -722.604398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.604398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.604398 (E_RNA) where: Base-Base interactions energy: -398.638 where: short stacking energy: -156.371 Base-Backbone interact. energy: 1.918 local terms energy: -199.884770 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -28.360 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: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -747.991671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.991671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.991671 (E_RNA) where: Base-Base interactions energy: -414.054 where: short stacking energy: -163.875 Base-Backbone interact. energy: 1.187 local terms energy: -209.124807 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -32.395 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: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -745.048461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.048461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.048461 (E_RNA) where: Base-Base interactions energy: -422.139 where: short stacking energy: -153.761 Base-Backbone interact. energy: 7.839 local terms energy: -204.747870 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -32.697 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: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -744.300242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.300242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.300242 (E_RNA) where: Base-Base interactions energy: -410.991 where: short stacking energy: -162.633 Base-Backbone interact. energy: 1.544 local terms energy: -208.852944 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -45.566 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: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -730.151399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.151399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.151399 (E_RNA) where: Base-Base interactions energy: -414.111 where: short stacking energy: -151.335 Base-Backbone interact. energy: 9.807 local terms energy: -199.847782 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -39.157 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: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -727.583057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.583057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.583057 (E_RNA) where: Base-Base interactions energy: -399.531 where: short stacking energy: -156.838 Base-Backbone interact. energy: 2.908 local terms energy: -204.960205 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -44.243 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: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -720.477017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.477017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.477017 (E_RNA) where: Base-Base interactions energy: -399.319 where: short stacking energy: -160.842 Base-Backbone interact. energy: 7.644 local terms energy: -202.802223 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -29.647 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: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -726.437728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.437728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.437728 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -152.175 Base-Backbone interact. energy: 3.848 local terms energy: -205.141509 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -32.258 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: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -731.610465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.610465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.610465 (E_RNA) where: Base-Base interactions energy: -412.906 where: short stacking energy: -152.109 Base-Backbone interact. energy: 9.990 local terms energy: -202.694288 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -30.494 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: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -722.766487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.766487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766487 (E_RNA) where: Base-Base interactions energy: -399.890 where: short stacking energy: -156.653 Base-Backbone interact. energy: 2.001 local terms energy: -198.876943 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -27.316 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -716.339613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.339613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.339613 (E_RNA) where: Base-Base interactions energy: -390.485 where: short stacking energy: -150.588 Base-Backbone interact. energy: 3.962 local terms energy: -203.817221 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -30.657 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: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -745.191961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.191961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.191961 (E_RNA) where: Base-Base interactions energy: -411.865 where: short stacking energy: -158.417 Base-Backbone interact. energy: 1.279 local terms energy: -208.605833 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -30.428 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: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -744.344877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.344877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.344877 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -154.846 Base-Backbone interact. energy: 6.123 local terms energy: -205.490350 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -45.977 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: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -743.792362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.792362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.792362 (E_RNA) where: Base-Base interactions energy: -414.201 where: short stacking energy: -161.248 Base-Backbone interact. energy: 1.911 local terms energy: -205.502492 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -43.934 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: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -745.184766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.184766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.184766 (E_RNA) where: Base-Base interactions energy: -417.676 where: short stacking energy: -160.441 Base-Backbone interact. energy: 4.474 local terms energy: -205.983648 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -30.479 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: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -726.940113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.940113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.940113 (E_RNA) where: Base-Base interactions energy: -401.366 where: short stacking energy: -160.654 Base-Backbone interact. energy: 1.729 local terms energy: -201.303732 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -41.286 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: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -734.561856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.561856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.361856 (E_RNA) where: Base-Base interactions energy: -401.440 where: short stacking energy: -154.694 Base-Backbone interact. energy: 0.532 local terms energy: -209.454181 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -726.215218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.215218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.215218 (E_RNA) where: Base-Base interactions energy: -399.510 where: short stacking energy: -152.878 Base-Backbone interact. energy: 5.235 local terms energy: -205.940253 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -30.933 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: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -729.889758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.889758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.889758 (E_RNA) where: Base-Base interactions energy: -407.628 where: short stacking energy: -144.209 Base-Backbone interact. energy: 7.824 local terms energy: -204.085646 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -33.349 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: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -721.876144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.876144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.876144 (E_RNA) where: Base-Base interactions energy: -397.022 where: short stacking energy: -144.367 Base-Backbone interact. energy: 1.988 local terms energy: -200.842655 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -39.933 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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -726.966866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.966866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.966866 (E_RNA) where: Base-Base interactions energy: -399.637 where: short stacking energy: -147.196 Base-Backbone interact. energy: 1.669 local terms energy: -202.998165 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -39.352 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: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -745.218315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.218315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.218315 (E_RNA) where: Base-Base interactions energy: -412.509 where: short stacking energy: -157.126 Base-Backbone interact. energy: 3.577 local terms energy: -210.286913 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -34.073 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: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -744.226210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.226210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.226210 (E_RNA) where: Base-Base interactions energy: -414.090 where: short stacking energy: -160.346 Base-Backbone interact. energy: 6.233 local terms energy: -210.369378 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -32.105 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: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -745.217416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.217416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.217416 (E_RNA) where: Base-Base interactions energy: -412.946 where: short stacking energy: -152.530 Base-Backbone interact. energy: 2.844 local terms energy: -209.115180 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -33.150 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: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -733.916050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.916050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.916050 (E_RNA) where: Base-Base interactions energy: -405.567 where: short stacking energy: -157.277 Base-Backbone interact. energy: 1.496 local terms energy: -203.844350 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -31.920 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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -739.886093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.886093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.886093 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -161.440 Base-Backbone interact. energy: 2.152 local terms energy: -205.860444 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -32.650 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: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -723.822445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.822445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.822445 (E_RNA) where: Base-Base interactions energy: -401.594 where: short stacking energy: -154.589 Base-Backbone interact. energy: 3.493 local terms energy: -199.721379 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -30.841 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: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -727.290330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.290330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.290330 (E_RNA) where: Base-Base interactions energy: -399.164 where: short stacking energy: -158.089 Base-Backbone interact. energy: 3.239 local terms energy: -205.364828 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -31.426 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: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -727.543954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.543954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.543954 (E_RNA) where: Base-Base interactions energy: -396.859 where: short stacking energy: -152.956 Base-Backbone interact. energy: 1.862 local terms energy: -206.546348 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -33.096 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: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -729.280224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.280224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.280224 (E_RNA) where: Base-Base interactions energy: -398.189 where: short stacking energy: -146.559 Base-Backbone interact. energy: 4.600 local terms energy: -209.690590 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: -126.000 (S_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: 241 Temperature: 1.350000 Total energy: -733.815394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.815394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.815394 (E_RNA) where: Base-Base interactions energy: -415.529 where: short stacking energy: -156.601 Base-Backbone interact. energy: 2.568 local terms energy: -194.854360 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -31.443 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: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -743.802254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.802254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.802254 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -162.730 Base-Backbone interact. energy: 7.351 local terms energy: -209.507184 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -35.024 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: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -746.393677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.393677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.393677 (E_RNA) where: Base-Base interactions energy: -416.152 where: short stacking energy: -158.899 Base-Backbone interact. energy: 0.845 local terms energy: -205.086176 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -44.671 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: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -739.264966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.264966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.264966 (E_RNA) where: Base-Base interactions energy: -410.095 where: short stacking energy: -157.260 Base-Backbone interact. energy: 4.443 local terms energy: -207.613217 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -32.617 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: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -739.647828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.647828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.647828 (E_RNA) where: Base-Base interactions energy: -418.018 where: short stacking energy: -159.347 Base-Backbone interact. energy: 8.262 local terms energy: -203.892083 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -30.379 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: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -733.061776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.061776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.061776 (E_RNA) where: Base-Base interactions energy: -403.452 where: short stacking energy: -148.916 Base-Backbone interact. energy: 1.923 local terms energy: -205.532652 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -42.228 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: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -726.820985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.820985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.820985 (E_RNA) where: Base-Base interactions energy: -397.274 where: short stacking energy: -149.330 Base-Backbone interact. energy: 2.544 local terms energy: -206.091034 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -32.920 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: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -733.701084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.701084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.701084 (E_RNA) where: Base-Base interactions energy: -408.733 where: short stacking energy: -151.176 Base-Backbone interact. energy: 1.787 local terms energy: -200.754577 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -30.307 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: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -719.058582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.058582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058582 (E_RNA) where: Base-Base interactions energy: -398.972 where: short stacking energy: -149.971 Base-Backbone interact. energy: 7.846 local terms energy: -201.932810 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -40.437 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: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -726.726209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.726209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.726209 (E_RNA) where: Base-Base interactions energy: -401.869 where: short stacking energy: -151.618 Base-Backbone interact. energy: 1.886 local terms energy: -200.742770 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -32.308 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: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -730.322264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.322264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.322264 (E_RNA) where: Base-Base interactions energy: -407.046 where: short stacking energy: -152.827 Base-Backbone interact. energy: 2.067 local terms energy: -199.343177 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -30.477 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: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -746.168626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.168626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.168626 (E_RNA) where: Base-Base interactions energy: -412.289 where: short stacking energy: -160.151 Base-Backbone interact. energy: 2.911 local terms energy: -210.790344 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -31.824 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: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -738.906635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.906635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.906635 (E_RNA) where: Base-Base interactions energy: -402.732 where: short stacking energy: -160.485 Base-Backbone interact. energy: 1.871 local terms energy: -212.045704 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -44.235 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: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -746.693637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.693637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.693637 (E_RNA) where: Base-Base interactions energy: -409.865 where: short stacking energy: -160.331 Base-Backbone interact. energy: 0.227 local terms energy: -211.055139 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -45.962 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: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -740.846089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.846089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.846089 (E_RNA) where: Base-Base interactions energy: -413.104 where: short stacking energy: -159.815 Base-Backbone interact. energy: 1.901 local terms energy: -203.643443 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -30.737 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: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -732.224879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.224879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.224879 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -153.852 Base-Backbone interact. energy: 7.836 local terms energy: -203.011930 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -31.557 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: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -740.056004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.056004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.056004 (E_RNA) where: Base-Base interactions energy: -408.770 where: short stacking energy: -158.139 Base-Backbone interact. energy: 1.045 local terms energy: -206.331365 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -30.540 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: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -724.830441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.830441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.830441 (E_RNA) where: Base-Base interactions energy: -402.196 where: short stacking energy: -158.769 Base-Backbone interact. energy: 1.835 local terms energy: -198.469052 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -45.443 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: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -727.147605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.147605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.147605 (E_RNA) where: Base-Base interactions energy: -400.355 where: short stacking energy: -158.323 Base-Backbone interact. energy: 0.984 local terms energy: -201.776026 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -31.672 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -725.713160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.713160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.713160 (E_RNA) where: Base-Base interactions energy: -396.476 where: short stacking energy: -154.272 Base-Backbone interact. energy: 1.263 local terms energy: -204.500947 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -32.116 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: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -714.543782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.543782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.543782 (E_RNA) where: Base-Base interactions energy: -391.512 where: short stacking energy: -149.782 Base-Backbone interact. energy: 2.294 local terms energy: -199.325649 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -28.644 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: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -738.831524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.831524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.831524 (E_RNA) where: Base-Base interactions energy: -404.729 where: short stacking energy: -164.757 Base-Backbone interact. energy: 2.474 local terms energy: -210.576636 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -45.596 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: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -741.911340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.911340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.911340 (E_RNA) where: Base-Base interactions energy: -415.131 where: short stacking energy: -158.902 Base-Backbone interact. energy: 7.839 local terms energy: -208.619698 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -45.448 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: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -739.335255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.335255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.335255 (E_RNA) where: Base-Base interactions energy: -407.788 where: short stacking energy: -166.844 Base-Backbone interact. energy: 1.658 local terms energy: -207.205084 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -44.907 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: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -733.405416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.405416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.405416 (E_RNA) where: Base-Base interactions energy: -403.281 where: short stacking energy: -153.912 Base-Backbone interact. energy: 2.436 local terms energy: -206.561278 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -43.308 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: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -728.277818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.277818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.277818 (E_RNA) where: Base-Base interactions energy: -396.736 where: short stacking energy: -160.020 Base-Backbone interact. energy: 1.610 local terms energy: -207.152680 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -44.208 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: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -723.356075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.356075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.956075 (E_RNA) where: Base-Base interactions energy: -398.224 where: short stacking energy: -158.751 Base-Backbone interact. energy: 1.946 local terms energy: -204.678681 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -45.225 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: 244 Temperature: 1.200000 Total energy: -739.697215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.697215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.697215 (E_RNA) where: Base-Base interactions energy: -409.590 where: short stacking energy: -156.959 Base-Backbone interact. energy: 1.560 local terms energy: -205.667264 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -44.864 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: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -724.282509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.282509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.282509 (E_RNA) where: Base-Base interactions energy: -401.541 where: short stacking energy: -156.646 Base-Backbone interact. energy: 7.973 local terms energy: -204.714415 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -32.089 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: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -713.875017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.875017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.875017 (E_RNA) where: Base-Base interactions energy: -393.916 where: short stacking energy: -152.618 Base-Backbone interact. energy: 3.570 local terms energy: -197.529333 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -40.996 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: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -715.882282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.882282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.882282 (E_RNA) where: Base-Base interactions energy: -393.469 where: short stacking energy: -145.048 Base-Backbone interact. energy: 2.588 local terms energy: -199.001474 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -40.124 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: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -735.679776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.679776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.679776 (E_RNA) where: Base-Base interactions energy: -404.392 where: short stacking energy: -165.061 Base-Backbone interact. energy: 1.862 local terms energy: -207.149573 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -46.069 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: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -740.836770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.836770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.836770 (E_RNA) where: Base-Base interactions energy: -410.825 where: short stacking energy: -163.392 Base-Backbone interact. energy: 2.845 local terms energy: -206.857056 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -45.633 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: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -739.264285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.264285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.264285 (E_RNA) where: Base-Base interactions energy: -408.132 where: short stacking energy: -156.064 Base-Backbone interact. energy: 3.570 local terms energy: -208.702048 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -44.575 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: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -728.298916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.298916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.298916 (E_RNA) where: Base-Base interactions energy: -401.979 where: short stacking energy: -162.061 Base-Backbone interact. energy: 3.477 local terms energy: -203.796497 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -33.015 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: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -733.549715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.549715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.549715 (E_RNA) where: Base-Base interactions energy: -405.584 where: short stacking energy: -149.411 Base-Backbone interact. energy: 2.046 local terms energy: -204.011332 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -34.058 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: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -738.660278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.660278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.660278 (E_RNA) where: Base-Base interactions energy: -403.397 where: short stacking energy: -161.785 Base-Backbone interact. energy: 1.059 local terms energy: -210.322243 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -34.024 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: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -721.581743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.581743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.581743 (E_RNA) where: Base-Base interactions energy: -394.939 where: short stacking energy: -152.598 Base-Backbone interact. energy: 3.292 local terms energy: -203.935241 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -31.623 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: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -725.693014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.693014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.693014 (E_RNA) where: Base-Base interactions energy: -397.005 where: short stacking energy: -159.335 Base-Backbone interact. energy: 2.795 local terms energy: -205.482926 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -44.933 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: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -728.485215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.485215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.485215 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -157.505 Base-Backbone interact. energy: 8.319 local terms energy: -198.743733 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -29.149 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: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -720.216533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.216533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.216533 (E_RNA) where: Base-Base interactions energy: -403.676 where: short stacking energy: -157.134 Base-Backbone interact. energy: 5.192 local terms energy: -195.732465 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -28.707 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: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -738.835278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.835278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.835278 (E_RNA) where: Base-Base interactions energy: -407.992 where: short stacking energy: -160.648 Base-Backbone interact. energy: 1.875 local terms energy: -206.718294 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -30.915 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: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -746.544778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.544778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.544778 (E_RNA) where: Base-Base interactions energy: -417.050 where: short stacking energy: -159.084 Base-Backbone interact. energy: 2.861 local terms energy: -206.355777 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -45.097 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: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -742.386452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.386452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.386452 (E_RNA) where: Base-Base interactions energy: -412.134 where: short stacking energy: -159.110 Base-Backbone interact. energy: 3.146 local terms energy: -207.398610 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -31.204 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: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -749.072101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.072101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.072101 (E_RNA) where: Base-Base interactions energy: -419.715 where: short stacking energy: -155.294 Base-Backbone interact. energy: 1.691 local terms energy: -205.047771 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -32.361 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: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -737.338308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.338308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.338308 (E_RNA) where: Base-Base interactions energy: -403.713 where: short stacking energy: -152.166 Base-Backbone interact. energy: 1.553 local terms energy: -209.178099 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -33.870 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: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -725.144059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.144059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.144059 (E_RNA) where: Base-Base interactions energy: -401.689 where: short stacking energy: -149.606 Base-Backbone interact. energy: 2.934 local terms energy: -200.389441 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -42.796 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: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -724.285361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.285361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.285361 (E_RNA) where: Base-Base interactions energy: -396.029 where: short stacking energy: -147.062 Base-Backbone interact. energy: 3.857 local terms energy: -206.113646 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -41.773 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: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -726.506045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.506045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.506045 (E_RNA) where: Base-Base interactions energy: -401.095 where: short stacking energy: -148.492 Base-Backbone interact. energy: 1.352 local terms energy: -200.763201 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -40.856 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: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -728.372534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.372534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372534 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -149.839 Base-Backbone interact. energy: 9.276 local terms energy: -199.568063 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -44.441 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: 246 Temperature: 1.350000 Total energy: -730.058442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.058442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.058442 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -150.624 Base-Backbone interact. energy: 7.504 local terms energy: -198.318834 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -29.519 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: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -733.779893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.779893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.779893 (E_RNA) where: Base-Base interactions energy: -402.979 where: short stacking energy: -158.582 Base-Backbone interact. energy: 2.001 local terms energy: -206.801847 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -30.207 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: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -740.498362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.498362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.298362 (E_RNA) where: Base-Base interactions energy: -409.295 where: short stacking energy: -161.551 Base-Backbone interact. energy: 1.985 local terms energy: -208.989034 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -733.888137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.888137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.888137 (E_RNA) where: Base-Base interactions energy: -398.734 where: short stacking energy: -159.681 Base-Backbone interact. energy: 0.908 local terms energy: -210.062127 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -34.907 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: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -740.490620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.490620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.490620 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -158.783 Base-Backbone interact. energy: 2.691 local terms energy: -205.036082 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -45.104 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: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -740.553405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.553405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.553405 (E_RNA) where: Base-Base interactions energy: -414.638 where: short stacking energy: -151.899 Base-Backbone interact. energy: 2.849 local terms energy: -202.764236 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -45.160 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: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -728.554071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.554071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.554071 (E_RNA) where: Base-Base interactions energy: -400.849 where: short stacking energy: -158.733 Base-Backbone interact. energy: 2.343 local terms energy: -204.048687 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -43.455 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: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -729.012393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.012393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.012393 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -148.580 Base-Backbone interact. energy: 8.970 local terms energy: -204.489173 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -27.800 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: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -722.478044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.478044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.478044 (E_RNA) where: Base-Base interactions energy: -393.120 where: short stacking energy: -147.689 Base-Backbone interact. energy: 7.916 local terms energy: -211.273985 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -32.948 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: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -719.716247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.716247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.516247 (E_RNA) where: Base-Base interactions energy: -398.557 where: short stacking energy: -154.961 Base-Backbone interact. energy: 1.800 local terms energy: -198.759157 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -727.589700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.589700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.589700 (E_RNA) where: Base-Base interactions energy: -407.505 where: short stacking energy: -149.648 Base-Backbone interact. energy: 7.711 local terms energy: -201.795489 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -30.783 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: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -737.990285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.990285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.990285 (E_RNA) where: Base-Base interactions energy: -402.789 where: short stacking energy: -161.306 Base-Backbone interact. energy: 3.377 local terms energy: -212.578207 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -45.558 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: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -730.959840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.959840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.959840 (E_RNA) where: Base-Base interactions energy: -408.790 where: short stacking energy: -161.825 Base-Backbone interact. energy: 4.032 local terms energy: -200.202235 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -44.906 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: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -734.432153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.432153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.432153 (E_RNA) where: Base-Base interactions energy: -403.274 where: short stacking energy: -156.517 Base-Backbone interact. energy: 1.891 local terms energy: -207.049163 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -30.393 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: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -728.493530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.493530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.293530 (E_RNA) where: Base-Base interactions energy: -404.932 where: short stacking energy: -161.186 Base-Backbone interact. energy: 3.897 local terms energy: -203.258345 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -736.651009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.651009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.651009 (E_RNA) where: Base-Base interactions energy: -403.215 where: short stacking energy: -151.869 Base-Backbone interact. energy: 3.148 local terms energy: -210.583995 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -32.440 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: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -727.702794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.702794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.702794 (E_RNA) where: Base-Base interactions energy: -408.102 where: short stacking energy: -159.264 Base-Backbone interact. energy: 4.094 local terms energy: -197.694719 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -42.529 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: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -723.404088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.404088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.404088 (E_RNA) where: Base-Base interactions energy: -398.028 where: short stacking energy: -150.877 Base-Backbone interact. energy: 3.707 local terms energy: -203.082467 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -44.854 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: 248 Temperature: 1.250000 Total energy: -727.753954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.753954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.753954 (E_RNA) where: Base-Base interactions energy: -411.284 where: short stacking energy: -151.746 Base-Backbone interact. energy: 8.465 local terms energy: -198.935106 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -30.948 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: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -705.912395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.912395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.912395 (E_RNA) where: Base-Base interactions energy: -376.817 where: short stacking energy: -143.909 Base-Backbone interact. energy: 0.831 local terms energy: -203.926511 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -33.935 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: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -719.373096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.373096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.373096 (E_RNA) where: Base-Base interactions energy: -392.510 where: short stacking energy: -151.165 Base-Backbone interact. energy: 1.258 local terms energy: -202.120989 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -31.671 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: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -739.212939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.212939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.212939 (E_RNA) where: Base-Base interactions energy: -401.869 where: short stacking energy: -162.127 Base-Backbone interact. energy: 2.534 local terms energy: -213.877384 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -46.732 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: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -741.146117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.146117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.146117 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -160.466 Base-Backbone interact. energy: 4.883 local terms energy: -207.326701 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -44.025 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: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -734.367207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.367207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.367207 (E_RNA) where: Base-Base interactions energy: -407.954 where: short stacking energy: -162.268 Base-Backbone interact. energy: 1.770 local terms energy: -202.183523 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -28.183 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -732.379005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.379005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.379005 (E_RNA) where: Base-Base interactions energy: -414.592 where: short stacking energy: -156.501 Base-Backbone interact. energy: 5.625 local terms energy: -197.411903 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -32.887 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: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -734.487621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.487621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.487621 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -153.584 Base-Backbone interact. energy: 1.895 local terms energy: -211.971937 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -44.433 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: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -730.455911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.455911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.455911 (E_RNA) where: Base-Base interactions energy: -405.241 where: short stacking energy: -162.932 Base-Backbone interact. energy: 8.060 local terms energy: -207.274404 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -44.958 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: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -726.235307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.235307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.235307 (E_RNA) where: Base-Base interactions energy: -394.608 where: short stacking energy: -154.786 Base-Backbone interact. energy: 1.903 local terms energy: -207.530509 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -46.052 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: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -723.695280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.695280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.695280 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -150.745 Base-Backbone interact. energy: 7.216 local terms energy: -195.210607 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -31.060 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -716.125048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.125048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.125048 (E_RNA) where: Base-Base interactions energy: -402.821 where: short stacking energy: -158.679 Base-Backbone interact. energy: 7.745 local terms energy: -195.049067 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -31.867 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: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -722.358580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.358580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.358580 (E_RNA) where: Base-Base interactions energy: -396.131 where: short stacking energy: -154.183 Base-Backbone interact. energy: 1.997 local terms energy: -202.225241 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -42.975 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: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -745.629779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.629779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.629779 (E_RNA) where: Base-Base interactions energy: -407.821 where: short stacking energy: -159.189 Base-Backbone interact. energy: 1.740 local terms energy: -213.549131 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -33.358 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: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -738.992302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.992302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.992302 (E_RNA) where: Base-Base interactions energy: -408.024 where: short stacking energy: -155.168 Base-Backbone interact. energy: 1.807 local terms energy: -206.776111 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -30.793 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: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -729.510363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.510363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.510363 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -159.557 Base-Backbone interact. energy: 4.919 local terms energy: -201.735728 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -30.871 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: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -730.888199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.888199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.888199 (E_RNA) where: Base-Base interactions energy: -402.080 where: short stacking energy: -159.107 Base-Backbone interact. energy: 2.887 local terms energy: -205.695061 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -45.511 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: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -737.428119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.428119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.428119 (E_RNA) where: Base-Base interactions energy: -410.539 where: short stacking energy: -160.144 Base-Backbone interact. energy: 1.643 local terms energy: -202.532190 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -44.387 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: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -725.913685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.913685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.913685 (E_RNA) where: Base-Base interactions energy: -402.986 where: short stacking energy: -160.621 Base-Backbone interact. energy: 8.283 local terms energy: -205.211015 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -31.080 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: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -724.939381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.939381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.939381 (E_RNA) where: Base-Base interactions energy: -399.704 where: short stacking energy: -153.012 Base-Backbone interact. energy: 1.008 local terms energy: -200.242844 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -40.325 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: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -719.790924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.790924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.790924 (E_RNA) where: Base-Base interactions energy: -393.753 where: short stacking energy: -150.584 Base-Backbone interact. energy: 2.435 local terms energy: -202.472460 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -31.687 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: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -711.207531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.207531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.207531 (E_RNA) where: Base-Base interactions energy: -390.421 where: short stacking energy: -148.689 Base-Backbone interact. energy: 4.017 local terms energy: -198.804510 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -43.499 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: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -722.316228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.316228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.316228 (E_RNA) where: Base-Base interactions energy: -395.217 where: short stacking energy: -151.277 Base-Backbone interact. energy: 3.840 local terms energy: -204.938334 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -32.322 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: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -747.650851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.650851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.650851 (E_RNA) where: Base-Base interactions energy: -414.774 where: short stacking energy: -155.098 Base-Backbone interact. energy: 2.014 local terms energy: -208.890746 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -33.281 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: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -738.954860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.954860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.954860 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -161.403 Base-Backbone interact. energy: 0.428 local terms energy: -202.359878 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -41.648 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: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -731.251319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.251319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.251319 (E_RNA) where: Base-Base interactions energy: -397.629 where: short stacking energy: -154.293 Base-Backbone interact. energy: 2.735 local terms energy: -210.357153 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -34.199 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: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -736.335918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.335918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.335918 (E_RNA) where: Base-Base interactions energy: -410.633 where: short stacking energy: -150.362 Base-Backbone interact. energy: 2.001 local terms energy: -201.703406 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -33.075 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: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -742.213419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.213419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.213419 (E_RNA) where: Base-Base interactions energy: -408.710 where: short stacking energy: -157.276 Base-Backbone interact. energy: 1.847 local terms energy: -209.350444 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -31.984 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: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -738.272004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.272004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.272004 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -154.320 Base-Backbone interact. energy: 2.968 local terms energy: -200.312632 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -42.321 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: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -732.655032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.655032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.655032 (E_RNA) where: Base-Base interactions energy: -404.701 where: short stacking energy: -146.955 Base-Backbone interact. energy: 2.859 local terms energy: -204.813211 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -41.740 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: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -722.601630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.601630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.601630 (E_RNA) where: Base-Base interactions energy: -396.883 where: short stacking energy: -156.133 Base-Backbone interact. energy: 3.626 local terms energy: -203.344838 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -32.896 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: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -728.195190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.195190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.195190 (E_RNA) where: Base-Base interactions energy: -407.958 where: short stacking energy: -155.514 Base-Backbone interact. energy: 4.544 local terms energy: -198.781138 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -45.636 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: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -719.585557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.585557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.585557 (E_RNA) where: Base-Base interactions energy: -395.311 where: short stacking energy: -150.610 Base-Backbone interact. energy: 2.300 local terms energy: -200.574085 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -29.685 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: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -743.768747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.768747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.768747 (E_RNA) where: Base-Base interactions energy: -411.205 where: short stacking energy: -158.034 Base-Backbone interact. energy: 2.846 local terms energy: -209.409711 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -44.114 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: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -748.631355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.631355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.631355 (E_RNA) where: Base-Base interactions energy: -410.854 where: short stacking energy: -163.444 Base-Backbone interact. energy: 1.180 local terms energy: -212.957340 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -35.150 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: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -746.844079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.844079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.844079 (E_RNA) where: Base-Base interactions energy: -415.506 where: short stacking energy: -159.398 Base-Backbone interact. energy: 2.513 local terms energy: -207.851470 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -33.022 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: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -737.635005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.635005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.435005 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -159.798 Base-Backbone interact. energy: 2.141 local terms energy: -210.022403 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -741.382493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.382493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.382493 (E_RNA) where: Base-Base interactions energy: -409.022 where: short stacking energy: -159.863 Base-Backbone interact. energy: 1.289 local terms energy: -207.649391 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -44.846 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: 252 Temperature: 1.150000 Total energy: -726.963426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.963426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.963426 (E_RNA) where: Base-Base interactions energy: -401.578 where: short stacking energy: -156.099 Base-Backbone interact. energy: 1.910 local terms energy: -201.295384 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -40.808 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: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -729.817552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.817552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.817552 (E_RNA) where: Base-Base interactions energy: -395.204 where: short stacking energy: -151.982 Base-Backbone interact. energy: 1.862 local terms energy: -210.474951 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -44.625 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: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -729.787137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.787137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.787137 (E_RNA) where: Base-Base interactions energy: -396.811 where: short stacking energy: -152.225 Base-Backbone interact. energy: 0.664 local terms energy: -207.639947 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -45.796 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: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -726.389015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.389015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.389015 (E_RNA) where: Base-Base interactions energy: -404.663 where: short stacking energy: -149.524 Base-Backbone interact. energy: 9.669 local terms energy: -205.394904 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -31.458 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: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -721.045084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.045084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.045084 (E_RNA) where: Base-Base interactions energy: -406.108 where: short stacking energy: -152.906 Base-Backbone interact. energy: 1.717 local terms energy: -190.654539 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -39.083 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: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -739.257796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.257796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.257796 (E_RNA) where: Base-Base interactions energy: -412.011 where: short stacking energy: -163.143 Base-Backbone interact. energy: 7.322 local terms energy: -208.568192 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -44.253 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: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -748.582769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.582769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.582769 (E_RNA) where: Base-Base interactions energy: -414.950 where: short stacking energy: -156.531 Base-Backbone interact. energy: 2.620 local terms energy: -210.253250 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -34.928 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: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -742.297402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.297402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.297402 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -158.116 Base-Backbone interact. energy: 5.323 local terms energy: -210.597686 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -33.388 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: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -748.768353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.768353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.768353 (E_RNA) where: Base-Base interactions energy: -417.408 where: short stacking energy: -156.760 Base-Backbone interact. energy: 1.848 local terms energy: -207.209100 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -46.906 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: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -744.681602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.681602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.681602 (E_RNA) where: Base-Base interactions energy: -415.529 where: short stacking energy: -152.709 Base-Backbone interact. energy: 1.952 local terms energy: -205.104479 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -44.565 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: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -735.731022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.731022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.731022 (E_RNA) where: Base-Base interactions energy: -405.812 where: short stacking energy: -159.394 Base-Backbone interact. energy: 1.599 local terms energy: -205.517778 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -45.765 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: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -727.523062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.523062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.523062 (E_RNA) where: Base-Base interactions energy: -400.084 where: short stacking energy: -156.145 Base-Backbone interact. energy: 3.693 local terms energy: -205.131240 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -44.432 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: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -721.857136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.857136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.857136 (E_RNA) where: Base-Base interactions energy: -395.111 where: short stacking energy: -152.409 Base-Backbone interact. energy: 7.823 local terms energy: -208.569252 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -45.899 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: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -724.809671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.809671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.809671 (E_RNA) where: Base-Base interactions energy: -401.148 where: short stacking energy: -150.693 Base-Backbone interact. energy: 2.349 local terms energy: -200.011032 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -30.216 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: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -717.482148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.482148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.482148 (E_RNA) where: Base-Base interactions energy: -395.294 where: short stacking energy: -153.324 Base-Backbone interact. energy: 2.784 local terms energy: -198.972942 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -41.344 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: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -749.014076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.014076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.014076 (E_RNA) where: Base-Base interactions energy: -419.189 where: short stacking energy: -158.936 Base-Backbone interact. energy: 7.922 local terms energy: -211.747696 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -46.783 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: 254 Temperature: 0.950000 Total energy: -735.733743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.733743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.733743 (E_RNA) where: Base-Base interactions energy: -404.808 where: short stacking energy: -158.221 Base-Backbone interact. energy: 3.484 local terms energy: -208.409564 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -44.948 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: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -742.053111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.053111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.053111 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -158.168 Base-Backbone interact. energy: 4.949 local terms energy: -204.070407 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -30.181 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: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -748.337567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.337567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.337567 (E_RNA) where: Base-Base interactions energy: -417.452 where: short stacking energy: -163.910 Base-Backbone interact. energy: 2.388 local terms energy: -207.273782 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -44.468 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: 254 Temperature: 1.100000 Total energy: -738.117335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.117335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.117335 (E_RNA) where: Base-Base interactions energy: -408.874 where: short stacking energy: -149.629 Base-Backbone interact. energy: 1.973 local terms energy: -205.216033 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -32.732 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: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -727.267384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.267384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.267384 (E_RNA) where: Base-Base interactions energy: -395.845 where: short stacking energy: -161.260 Base-Backbone interact. energy: 1.892 local terms energy: -207.313597 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -45.254 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: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -725.900460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.900460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.900460 (E_RNA) where: Base-Base interactions energy: -396.417 where: short stacking energy: -157.898 Base-Backbone interact. energy: 2.520 local terms energy: -206.004073 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -30.909 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: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -729.932036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.932036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.932036 (E_RNA) where: Base-Base interactions energy: -401.456 where: short stacking energy: -152.671 Base-Backbone interact. energy: 7.890 local terms energy: -210.365538 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -34.017 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: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -723.357772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.357772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.357772 (E_RNA) where: Base-Base interactions energy: -402.675 where: short stacking energy: -147.063 Base-Backbone interact. energy: 6.965 local terms energy: -201.648261 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -32.315 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: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -721.176396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.176396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.176396 (E_RNA) where: Base-Base interactions energy: -401.499 where: short stacking energy: -154.353 Base-Backbone interact. energy: 7.682 local terms energy: -201.359299 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -28.418 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: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -740.901173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.901173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.901173 (E_RNA) where: Base-Base interactions energy: -409.522 where: short stacking energy: -158.371 Base-Backbone interact. energy: 4.269 local terms energy: -209.648337 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -45.115 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: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -748.481512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.481512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.481512 (E_RNA) where: Base-Base interactions energy: -415.442 where: short stacking energy: -154.134 Base-Backbone interact. energy: 1.788 local terms energy: -208.827335 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -32.718 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: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -742.122485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.122485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.122485 (E_RNA) where: Base-Base interactions energy: -419.134 where: short stacking energy: -164.941 Base-Backbone interact. energy: 7.836 local terms energy: -204.824960 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -29.919 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: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -742.181593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.181593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.181593 (E_RNA) where: Base-Base interactions energy: -410.119 where: short stacking energy: -159.280 Base-Backbone interact. energy: 3.450 local terms energy: -209.513070 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -30.871 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: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -729.141190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.141190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.141190 (E_RNA) where: Base-Base interactions energy: -403.160 where: short stacking energy: -147.211 Base-Backbone interact. energy: 3.124 local terms energy: -203.104763 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -42.057 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: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -728.046457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.046457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.046457 (E_RNA) where: Base-Base interactions energy: -402.840 where: short stacking energy: -149.868 Base-Backbone interact. energy: 2.818 local terms energy: -202.024087 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -40.964 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: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -707.178340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.178340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.178340 (E_RNA) where: Base-Base interactions energy: -392.053 where: short stacking energy: -154.752 Base-Backbone interact. energy: 4.553 local terms energy: -193.678301 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -42.870 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: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -729.574861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.574861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.574861 (E_RNA) where: Base-Base interactions energy: -400.543 where: short stacking energy: -160.052 Base-Backbone interact. energy: 7.265 local terms energy: -210.297535 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -45.620 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: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -723.466583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.466583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.466583 (E_RNA) where: Base-Base interactions energy: -393.981 where: short stacking energy: -151.810 Base-Backbone interact. energy: 2.210 local terms energy: -205.696388 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -43.492 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: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -718.874975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.874975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.874975 (E_RNA) where: Base-Base interactions energy: -396.736 where: short stacking energy: -150.394 Base-Backbone interact. energy: 3.937 local terms energy: -200.075789 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -37.904 flat angles P-C4'-P energy: -34.210 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: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -749.306300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.306300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.306300 (E_RNA) where: Base-Base interactions energy: -419.316 where: short stacking energy: -164.168 Base-Backbone interact. energy: 3.071 local terms energy: -207.060774 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -30.057 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: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -750.126999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.126999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.126999 (E_RNA) where: Base-Base interactions energy: -418.958 where: short stacking energy: -163.189 Base-Backbone interact. energy: 7.651 local terms energy: -212.820588 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -46.163 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: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -742.046193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.046193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.046193 (E_RNA) where: Base-Base interactions energy: -408.760 where: short stacking energy: -157.553 Base-Backbone interact. energy: 2.046 local terms energy: -209.331902 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -45.037 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -727.170503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.170503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.170503 (E_RNA) where: Base-Base interactions energy: -411.681 where: short stacking energy: -159.023 Base-Backbone interact. energy: 7.566 local terms energy: -197.056169 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -42.907 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: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -733.187953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.187953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.187953 (E_RNA) where: Base-Base interactions energy: -402.675 where: short stacking energy: -157.771 Base-Backbone interact. energy: 0.048 local terms energy: -204.561030 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -30.504 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: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -727.853232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.853232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.853232 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -155.680 Base-Backbone interact. energy: 1.929 local terms energy: -202.927797 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -46.042 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: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -730.257836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.257836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.257836 (E_RNA) where: Base-Base interactions energy: -406.305 where: short stacking energy: -146.405 Base-Backbone interact. energy: 7.154 local terms energy: -205.106942 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -43.292 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: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -709.586542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.586542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.586542 (E_RNA) where: Base-Base interactions energy: -383.278 where: short stacking energy: -147.978 Base-Backbone interact. energy: 4.483 local terms energy: -204.792070 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -40.890 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: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -727.874996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.874996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.874996 (E_RNA) where: Base-Base interactions energy: -408.321 where: short stacking energy: -157.531 Base-Backbone interact. energy: 3.257 local terms energy: -196.811272 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -27.212 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: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -716.275475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.275475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.275475 (E_RNA) where: Base-Base interactions energy: -404.376 where: short stacking energy: -153.678 Base-Backbone interact. energy: 7.963 local terms energy: -193.862286 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -39.612 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: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -751.321783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.321783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.321783 (E_RNA) where: Base-Base interactions energy: -416.323 where: short stacking energy: -156.929 Base-Backbone interact. energy: 2.014 local terms energy: -211.013047 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -42.686 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: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -745.703775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.703775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.703775 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -161.317 Base-Backbone interact. energy: 0.299 local terms energy: -209.947312 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -45.589 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: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -748.153646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.153646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.153646 (E_RNA) where: Base-Base interactions energy: -414.249 where: short stacking energy: -162.548 Base-Backbone interact. energy: 3.514 local terms energy: -211.418801 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -45.172 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: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -724.689946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.689946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.689946 (E_RNA) where: Base-Base interactions energy: -394.626 where: short stacking energy: -152.988 Base-Backbone interact. energy: 2.060 local terms energy: -206.124153 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -29.062 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: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -727.634265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.634265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.634265 (E_RNA) where: Base-Base interactions energy: -403.005 where: short stacking energy: -156.166 Base-Backbone interact. energy: 7.821 local terms energy: -206.450547 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -34.936 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: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -732.027501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.027501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.027501 (E_RNA) where: Base-Base interactions energy: -401.477 where: short stacking energy: -157.929 Base-Backbone interact. energy: 2.466 local terms energy: -207.016606 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -35.274 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: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -723.846120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.846120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.646120 (E_RNA) where: Base-Base interactions energy: -398.814 where: short stacking energy: -157.302 Base-Backbone interact. energy: 1.915 local terms energy: -202.747550 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -735.994478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.994478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.994478 (E_RNA) where: Base-Base interactions energy: -407.783 where: short stacking energy: -156.710 Base-Backbone interact. energy: 3.239 local terms energy: -205.450202 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -30.721 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: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -719.419174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.419174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.419174 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -149.300 Base-Backbone interact. energy: 1.965 local terms energy: -197.871885 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -32.589 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: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -721.585688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.585688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.585688 (E_RNA) where: Base-Base interactions energy: -403.239 where: short stacking energy: -161.472 Base-Backbone interact. energy: 7.956 local terms energy: -200.302590 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -42.100 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: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -748.248591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.248591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.248591 (E_RNA) where: Base-Base interactions energy: -416.340 where: short stacking energy: -154.848 Base-Backbone interact. energy: 2.603 local terms energy: -208.511354 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -33.137 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: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -748.597526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.597526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.597526 (E_RNA) where: Base-Base interactions energy: -420.234 where: short stacking energy: -159.692 Base-Backbone interact. energy: 2.496 local terms energy: -204.859129 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -29.801 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: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -737.028104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.028104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.028104 (E_RNA) where: Base-Base interactions energy: -403.737 where: short stacking energy: -158.482 Base-Backbone interact. energy: 1.821 local terms energy: -209.112336 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -32.528 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: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -739.025624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.025624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.025624 (E_RNA) where: Base-Base interactions energy: -420.922 where: short stacking energy: -162.860 Base-Backbone interact. energy: 7.773 local terms energy: -199.877247 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -43.253 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: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -732.174199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.174199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.174199 (E_RNA) where: Base-Base interactions energy: -409.299 where: short stacking energy: -156.330 Base-Backbone interact. energy: 1.999 local terms energy: -198.874305 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -30.654 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: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -723.594497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.594497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.394497 (E_RNA) where: Base-Base interactions energy: -398.974 where: short stacking energy: -147.844 Base-Backbone interact. energy: 0.223 local terms energy: -200.643680 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -720.576077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.576077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.576077 (E_RNA) where: Base-Base interactions energy: -398.813 where: short stacking energy: -154.949 Base-Backbone interact. energy: 3.987 local terms energy: -199.749957 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -43.681 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: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -729.835380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.835380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.835380 (E_RNA) where: Base-Base interactions energy: -404.020 where: short stacking energy: -161.054 Base-Backbone interact. energy: 1.562 local terms energy: -201.377896 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -31.477 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: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -722.238719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.238719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.238719 (E_RNA) where: Base-Base interactions energy: -403.626 where: short stacking energy: -154.396 Base-Backbone interact. energy: 3.628 local terms energy: -196.240410 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -33.095 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: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -716.416235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.416235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.416235 (E_RNA) where: Base-Base interactions energy: -393.815 where: short stacking energy: -151.397 Base-Backbone interact. energy: 2.187 local terms energy: -198.787550 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -37.487 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: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -747.798355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.798355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.798355 (E_RNA) where: Base-Base interactions energy: -419.624 where: short stacking energy: -157.285 Base-Backbone interact. energy: 8.091 local terms energy: -210.264588 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -33.622 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: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -745.006916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.006916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.006916 (E_RNA) where: Base-Base interactions energy: -410.979 where: short stacking energy: -159.495 Base-Backbone interact. energy: 0.571 local terms energy: -208.598983 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -46.152 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: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -748.997123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.997123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.997123 (E_RNA) where: Base-Base interactions energy: -417.572 where: short stacking energy: -154.433 Base-Backbone interact. energy: 1.741 local terms energy: -207.166174 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -42.768 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: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -738.135799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.135799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.135799 (E_RNA) where: Base-Base interactions energy: -420.257 where: short stacking energy: -153.452 Base-Backbone interact. energy: 8.579 local terms energy: -200.457662 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -31.172 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: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -736.955008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.955008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.955008 (E_RNA) where: Base-Base interactions energy: -414.775 where: short stacking energy: -157.095 Base-Backbone interact. energy: 7.661 local terms energy: -203.841289 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -31.740 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: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -726.231554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.231554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.231554 (E_RNA) where: Base-Base interactions energy: -398.747 where: short stacking energy: -156.496 Base-Backbone interact. energy: 1.499 local terms energy: -202.983806 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -40.644 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: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -725.344300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.344300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.344300 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -149.874 Base-Backbone interact. energy: 8.293 local terms energy: -203.163637 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -28.270 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: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -716.514236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.514236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.514236 (E_RNA) where: Base-Base interactions energy: -392.102 where: short stacking energy: -156.382 Base-Backbone interact. energy: 5.748 local terms energy: -204.160467 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -32.902 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: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -724.854269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.854269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.854269 (E_RNA) where: Base-Base interactions energy: -394.722 where: short stacking energy: -151.589 Base-Backbone interact. energy: 2.258 local terms energy: -206.390308 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -29.709 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: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -720.851197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.851197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.851197 (E_RNA) where: Base-Base interactions energy: -401.791 where: short stacking energy: -154.318 Base-Backbone interact. energy: 8.491 local terms energy: -201.551588 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -44.809 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: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -744.222930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.222930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.222930 (E_RNA) where: Base-Base interactions energy: -412.674 where: short stacking energy: -157.793 Base-Backbone interact. energy: 1.974 local terms energy: -207.523738 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -28.318 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: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -737.896526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.896526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.896526 (E_RNA) where: Base-Base interactions energy: -409.164 where: short stacking energy: -155.147 Base-Backbone interact. energy: 7.981 local terms energy: -210.713300 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -33.270 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: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -746.806682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.806682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.806682 (E_RNA) where: Base-Base interactions energy: -417.311 where: short stacking energy: -155.722 Base-Backbone interact. energy: 4.589 local terms energy: -208.083912 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -42.818 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: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -737.494128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.494128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.494128 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -155.487 Base-Backbone interact. energy: 8.837 local terms energy: -198.986535 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -42.632 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: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -737.382284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.382284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.382284 (E_RNA) where: Base-Base interactions energy: -409.932 where: short stacking energy: -152.441 Base-Backbone interact. energy: 5.693 local terms energy: -207.142509 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -31.770 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -732.626635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.626635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.626635 (E_RNA) where: Base-Base interactions energy: -414.702 where: short stacking energy: -154.868 Base-Backbone interact. energy: 8.163 local terms energy: -200.086967 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -30.795 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: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -733.732833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.732833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.732833 (E_RNA) where: Base-Base interactions energy: -406.261 where: short stacking energy: -161.968 Base-Backbone interact. energy: 2.465 local terms energy: -203.937641 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -34.262 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: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -721.978966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.978966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.778966 (E_RNA) where: Base-Base interactions energy: -396.296 where: short stacking energy: -152.811 Base-Backbone interact. energy: 3.169 local terms energy: -204.652431 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -718.335930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.335930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.335930 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -150.268 Base-Backbone interact. energy: 7.879 local terms energy: -198.325358 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -27.949 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: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -719.852950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.852950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852950 (E_RNA) where: Base-Base interactions energy: -393.294 where: short stacking energy: -149.445 Base-Backbone interact. energy: 2.399 local terms energy: -202.958101 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -30.847 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: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -741.325708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.325708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.325708 (E_RNA) where: Base-Base interactions energy: -418.492 where: short stacking energy: -154.984 Base-Backbone interact. energy: 7.931 local terms energy: -204.764657 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -32.816 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: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -746.742975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.742975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.742975 (E_RNA) where: Base-Base interactions energy: -425.369 where: short stacking energy: -160.053 Base-Backbone interact. energy: 7.502 local terms energy: -202.876633 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -45.982 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: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -739.729064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.729064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.729064 (E_RNA) where: Base-Base interactions energy: -414.116 where: short stacking energy: -154.184 Base-Backbone interact. energy: 3.161 local terms energy: -202.773752 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -33.525 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: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -748.371271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.371271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.371271 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -165.237 Base-Backbone interact. energy: 1.855 local terms energy: -208.394172 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -43.999 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: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -735.829905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.829905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.829905 (E_RNA) where: Base-Base interactions energy: -410.425 where: short stacking energy: -155.905 Base-Backbone interact. energy: 2.927 local terms energy: -202.332122 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -30.717 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: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -720.500717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.500717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.500717 (E_RNA) where: Base-Base interactions energy: -403.646 where: short stacking energy: -152.664 Base-Backbone interact. energy: 5.714 local terms energy: -196.569568 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -29.956 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: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -732.832443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.832443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.832443 (E_RNA) where: Base-Base interactions energy: -405.462 where: short stacking energy: -153.184 Base-Backbone interact. energy: 3.533 local terms energy: -204.903094 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -44.141 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: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -734.363115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.363115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.363115 (E_RNA) where: Base-Base interactions energy: -418.423 where: short stacking energy: -153.726 Base-Backbone interact. energy: 10.459 local terms energy: -200.399141 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -42.324 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -725.325271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.325271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.325271 (E_RNA) where: Base-Base interactions energy: -402.869 where: short stacking energy: -149.803 Base-Backbone interact. energy: 1.908 local terms energy: -198.364527 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -41.115 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: 261 Temperature: 1.350000 Total energy: -712.503493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.503493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.503493 (E_RNA) where: Base-Base interactions energy: -388.470 where: short stacking energy: -145.655 Base-Backbone interact. energy: 3.502 local terms energy: -201.534920 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -32.775 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: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -742.786058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.786058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.786058 (E_RNA) where: Base-Base interactions energy: -418.919 where: short stacking energy: -159.238 Base-Backbone interact. energy: 7.844 local terms energy: -205.710887 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -44.621 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: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -740.749973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.749973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.749973 (E_RNA) where: Base-Base interactions energy: -416.557 where: short stacking energy: -163.571 Base-Backbone interact. energy: 7.604 local terms energy: -205.797647 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -45.306 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: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -743.032847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.032847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.032847 (E_RNA) where: Base-Base interactions energy: -407.930 where: short stacking energy: -160.793 Base-Backbone interact. energy: 1.425 local terms energy: -210.528231 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -45.224 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: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -735.056272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.056272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.056272 (E_RNA) where: Base-Base interactions energy: -408.104 where: short stacking energy: -152.792 Base-Backbone interact. energy: 3.921 local terms energy: -204.872999 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -32.039 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: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -734.926229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.926229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.926229 (E_RNA) where: Base-Base interactions energy: -412.066 where: short stacking energy: -159.183 Base-Backbone interact. energy: 4.383 local terms energy: -201.243039 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -42.373 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: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -733.689760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.689760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.689760 (E_RNA) where: Base-Base interactions energy: -409.891 where: short stacking energy: -161.263 Base-Backbone interact. energy: 7.867 local terms energy: -205.665798 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -31.344 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: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -731.473680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.473680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.473680 (E_RNA) where: Base-Base interactions energy: -402.824 where: short stacking energy: -154.505 Base-Backbone interact. energy: 1.862 local terms energy: -204.511833 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -33.422 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: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -726.146219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.146219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.146219 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -149.781 Base-Backbone interact. energy: 2.994 local terms energy: -207.425111 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -44.667 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: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -732.040321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.040321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.040321 (E_RNA) where: Base-Base interactions energy: -402.699 where: short stacking energy: -153.316 Base-Backbone interact. energy: 2.963 local terms energy: -206.304557 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -45.644 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: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -720.962917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.962917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.962917 (E_RNA) where: Base-Base interactions energy: -389.731 where: short stacking energy: -146.588 Base-Backbone interact. energy: 2.502 local terms energy: -207.734226 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -32.585 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: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -744.638897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.638897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.638897 (E_RNA) where: Base-Base interactions energy: -417.666 where: short stacking energy: -154.897 Base-Backbone interact. energy: 7.429 local terms energy: -208.401408 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -44.572 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: 263 Temperature: 0.950000 Total energy: -738.432503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.432503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.432503 (E_RNA) where: Base-Base interactions energy: -405.281 where: short stacking energy: -156.784 Base-Backbone interact. energy: 2.290 local terms energy: -209.441477 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -44.084 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: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -732.757368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.757368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.757368 (E_RNA) where: Base-Base interactions energy: -400.198 where: short stacking energy: -157.452 Base-Backbone interact. energy: 1.118 local terms energy: -207.677163 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -46.229 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: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -739.629031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.629031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.629031 (E_RNA) where: Base-Base interactions energy: -407.449 where: short stacking energy: -157.031 Base-Backbone interact. energy: 1.320 local terms energy: -207.500086 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -30.714 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: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -728.667646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.667646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.667646 (E_RNA) where: Base-Base interactions energy: -398.964 where: short stacking energy: -149.438 Base-Backbone interact. energy: 6.405 local terms energy: -210.109014 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -31.705 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: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -740.224224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.224224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.224224 (E_RNA) where: Base-Base interactions energy: -412.942 where: short stacking energy: -164.509 Base-Backbone interact. energy: 4.743 local terms energy: -206.024740 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -31.361 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: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -724.137700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.137700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.137700 (E_RNA) where: Base-Base interactions energy: -401.956 where: short stacking energy: -148.225 Base-Backbone interact. energy: 4.513 local terms energy: -200.694210 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -28.206 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: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -727.741184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.741184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.741184 (E_RNA) where: Base-Base interactions energy: -400.411 where: short stacking energy: -159.243 Base-Backbone interact. energy: 1.024 local terms energy: -202.354338 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -33.557 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: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -721.394418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.394418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.394418 (E_RNA) where: Base-Base interactions energy: -396.141 where: short stacking energy: -150.892 Base-Backbone interact. energy: 7.851 local terms energy: -207.104914 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -32.884 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: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -722.930555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.930555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.930555 (E_RNA) where: Base-Base interactions energy: -396.532 where: short stacking energy: -154.231 Base-Backbone interact. energy: 1.903 local terms energy: -202.301159 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -41.944 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: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -739.853387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.853387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.853387 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -157.529 Base-Backbone interact. energy: 1.788 local terms energy: -211.441308 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -45.434 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: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -739.578553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.578553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.578553 (E_RNA) where: Base-Base interactions energy: -419.059 where: short stacking energy: -157.266 Base-Backbone interact. energy: 7.824 local terms energy: -202.342721 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -43.353 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: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -741.037494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.037494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.037494 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -157.738 Base-Backbone interact. energy: 2.486 local terms energy: -208.497578 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -44.143 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: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -723.772194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.772194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.772194 (E_RNA) where: Base-Base interactions energy: -399.062 where: short stacking energy: -155.723 Base-Backbone interact. energy: 7.176 local terms energy: -205.885938 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -33.127 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: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -739.328822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.328822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.328822 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -158.511 Base-Backbone interact. energy: 2.411 local terms energy: -210.293396 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -33.408 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: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -734.260213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.260213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.260213 (E_RNA) where: Base-Base interactions energy: -408.706 where: short stacking energy: -156.370 Base-Backbone interact. energy: 4.348 local terms energy: -203.902826 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -44.313 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: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -731.744765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.744765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.744765 (E_RNA) where: Base-Base interactions energy: -412.152 where: short stacking energy: -153.849 Base-Backbone interact. energy: 7.852 local terms energy: -201.445120 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -42.596 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: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -717.658047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.658047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.658047 (E_RNA) where: Base-Base interactions energy: -393.553 where: short stacking energy: -150.909 Base-Backbone interact. energy: 3.676 local terms energy: -201.780517 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -33.651 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: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -726.627597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.627597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.627597 (E_RNA) where: Base-Base interactions energy: -411.430 where: short stacking energy: -152.200 Base-Backbone interact. energy: 7.881 local terms energy: -197.079100 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -32.337 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: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -730.379963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.379963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.179963 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -147.528 Base-Backbone interact. energy: 8.346 local terms energy: -209.050400 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -748.853886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.853886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.853886 (E_RNA) where: Base-Base interactions energy: -421.045 where: short stacking energy: -165.282 Base-Backbone interact. energy: 1.816 local terms energy: -203.625181 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -30.805 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: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -740.152149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.152149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.152149 (E_RNA) where: Base-Base interactions energy: -413.920 where: short stacking energy: -152.347 Base-Backbone interact. energy: 7.506 local terms energy: -207.737801 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -43.471 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: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -743.734192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.734192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.734192 (E_RNA) where: Base-Base interactions energy: -415.801 where: short stacking energy: -159.963 Base-Backbone interact. energy: 3.548 local terms energy: -205.481351 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -29.191 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: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -744.348204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.348204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.348204 (E_RNA) where: Base-Base interactions energy: -416.384 where: short stacking energy: -158.164 Base-Backbone interact. energy: 7.957 local terms energy: -209.921264 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -45.598 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: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -724.381051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.381051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.381051 (E_RNA) where: Base-Base interactions energy: -412.964 where: short stacking energy: -158.487 Base-Backbone interact. energy: 7.749 local terms energy: -193.166155 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -29.184 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: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -734.623398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.623398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.623398 (E_RNA) where: Base-Base interactions energy: -406.803 where: short stacking energy: -159.723 Base-Backbone interact. energy: 4.453 local terms energy: -206.273023 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -45.992 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: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -723.501621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.501621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.501621 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -155.609 Base-Backbone interact. energy: 4.647 local terms energy: -204.536344 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -34.024 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: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -718.760294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.760294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.760294 (E_RNA) where: Base-Base interactions energy: -392.783 where: short stacking energy: -156.832 Base-Backbone interact. energy: 3.925 local terms energy: -203.902386 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -34.729 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: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -717.885014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.885014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.885014 (E_RNA) where: Base-Base interactions energy: -395.399 where: short stacking energy: -151.164 Base-Backbone interact. energy: 3.843 local terms energy: -200.329416 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -31.795 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: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -722.884408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.884408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684408 (E_RNA) where: Base-Base interactions energy: -397.183 where: short stacking energy: -150.658 Base-Backbone interact. energy: 1.533 local terms energy: -203.033975 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -43.266 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: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -746.906452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.906452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.906452 (E_RNA) where: Base-Base interactions energy: -414.260 where: short stacking energy: -161.066 Base-Backbone interact. energy: 1.836 local terms energy: -208.481754 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -31.485 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: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -738.699000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.699000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.699000 (E_RNA) where: Base-Base interactions energy: -412.821 where: short stacking energy: -156.789 Base-Backbone interact. energy: 7.554 local terms energy: -207.431831 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -34.430 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: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -750.301324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.301324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.301324 (E_RNA) where: Base-Base interactions energy: -419.115 where: short stacking energy: -155.921 Base-Backbone interact. energy: 4.610 local terms energy: -209.796278 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -34.347 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: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -730.687786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.687786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.687786 (E_RNA) where: Base-Base interactions energy: -411.561 where: short stacking energy: -147.757 Base-Backbone interact. energy: 8.207 local terms energy: -201.334077 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -40.467 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: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -734.820783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.820783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.820783 (E_RNA) where: Base-Base interactions energy: -412.823 where: short stacking energy: -155.038 Base-Backbone interact. energy: 3.908 local terms energy: -199.905862 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -42.808 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: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -729.139427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.139427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.139427 (E_RNA) where: Base-Base interactions energy: -400.049 where: short stacking energy: -156.172 Base-Backbone interact. energy: 3.750 local terms energy: -206.840726 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -43.454 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: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -713.587950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.587950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.587950 (E_RNA) where: Base-Base interactions energy: -391.597 where: short stacking energy: -147.274 Base-Backbone interact. energy: 3.818 local terms energy: -199.808762 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -39.437 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: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -723.678033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.678033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.678033 (E_RNA) where: Base-Base interactions energy: -394.136 where: short stacking energy: -146.479 Base-Backbone interact. energy: 2.263 local terms energy: -205.804968 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -33.785 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: 266 Temperature: 1.300000 Total energy: -722.828175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.828175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.828175 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -143.989 Base-Backbone interact. energy: 2.456 local terms energy: -200.328549 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -40.620 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: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -714.996671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.996671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.996671 (E_RNA) where: Base-Base interactions energy: -399.107 where: short stacking energy: -153.723 Base-Backbone interact. energy: 7.884 local terms energy: -197.773474 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -43.308 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: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -741.162442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.162442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.162442 (E_RNA) where: Base-Base interactions energy: -405.958 where: short stacking energy: -159.199 Base-Backbone interact. energy: 2.537 local terms energy: -211.741999 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -33.354 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: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -739.853717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.853717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.853717 (E_RNA) where: Base-Base interactions energy: -410.451 where: short stacking energy: -153.723 Base-Backbone interact. energy: 4.500 local terms energy: -207.902943 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -31.635 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: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -734.997281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.997281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.997281 (E_RNA) where: Base-Base interactions energy: -414.835 where: short stacking energy: -153.029 Base-Backbone interact. energy: 8.525 local terms energy: -202.687605 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -44.340 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: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -745.737440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.737440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.737440 (E_RNA) where: Base-Base interactions energy: -415.391 where: short stacking energy: -160.448 Base-Backbone interact. energy: 2.494 local terms energy: -206.840378 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -33.146 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: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -728.459614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.459614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.459614 (E_RNA) where: Base-Base interactions energy: -409.009 where: short stacking energy: -161.736 Base-Backbone interact. energy: 6.827 local terms energy: -200.277495 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -34.516 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: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -710.833922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.833922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.833922 (E_RNA) where: Base-Base interactions energy: -390.797 where: short stacking energy: -143.287 Base-Backbone interact. energy: 1.881 local terms energy: -195.917116 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -37.905 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: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -736.897767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.897767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.897767 (E_RNA) where: Base-Base interactions energy: -413.912 where: short stacking energy: -163.271 Base-Backbone interact. energy: 2.051 local terms energy: -199.037643 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -43.661 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: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -733.496693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.496693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.496693 (E_RNA) where: Base-Base interactions energy: -411.419 where: short stacking energy: -149.224 Base-Backbone interact. energy: 5.997 local terms energy: -202.074066 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -44.449 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: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -721.164761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.164761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.164761 (E_RNA) where: Base-Base interactions energy: -392.825 where: short stacking energy: -156.331 Base-Backbone interact. energy: 1.960 local terms energy: -204.299769 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -41.243 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: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -714.774519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.774519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.574519 (E_RNA) where: Base-Base interactions energy: -392.173 where: short stacking energy: -148.722 Base-Backbone interact. energy: 4.942 local terms energy: -203.343472 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -742.690826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.690826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.490826 (E_RNA) where: Base-Base interactions energy: -412.064 where: short stacking energy: -161.822 Base-Backbone interact. energy: 2.108 local terms energy: -208.534671 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -45.352 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: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -754.437936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.437936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.437936 (E_RNA) where: Base-Base interactions energy: -419.111 where: short stacking energy: -152.582 Base-Backbone interact. energy: 2.732 local terms energy: -212.058711 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -44.534 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: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -747.952504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.952504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.952504 (E_RNA) where: Base-Base interactions energy: -414.594 where: short stacking energy: -156.239 Base-Backbone interact. energy: 2.281 local terms energy: -209.640005 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -44.718 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: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -731.205102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.205102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.205102 (E_RNA) where: Base-Base interactions energy: -409.638 where: short stacking energy: -151.874 Base-Backbone interact. energy: 11.855 local terms energy: -207.422281 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -42.253 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: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -729.606394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.606394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.606394 (E_RNA) where: Base-Base interactions energy: -398.183 where: short stacking energy: -156.143 Base-Backbone interact. energy: 2.565 local terms energy: -207.988428 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -31.560 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: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -734.193678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.193678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.193678 (E_RNA) where: Base-Base interactions energy: -413.917 where: short stacking energy: -145.790 Base-Backbone interact. energy: 7.570 local terms energy: -201.846612 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -41.160 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: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -735.564632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.564632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.564632 (E_RNA) where: Base-Base interactions energy: -414.774 where: short stacking energy: -161.149 Base-Backbone interact. energy: 3.767 local terms energy: -198.558263 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -45.077 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: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -735.736730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.736730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.736730 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -153.914 Base-Backbone interact. energy: 0.958 local terms energy: -210.392892 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -43.319 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: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -715.991424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.991424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.991424 (E_RNA) where: Base-Base interactions energy: -393.103 where: short stacking energy: -151.514 Base-Backbone interact. energy: 2.245 local terms energy: -199.133284 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -32.894 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: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -720.377422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.377422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.377422 (E_RNA) where: Base-Base interactions energy: -395.559 where: short stacking energy: -154.380 Base-Backbone interact. energy: 2.361 local terms energy: -201.179544 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -32.250 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: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -747.948351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.948351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.948351 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -165.611 Base-Backbone interact. energy: 1.565 local terms energy: -204.039944 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -31.893 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: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -755.169612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.169612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.169612 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -159.256 Base-Backbone interact. energy: 2.398 local terms energy: -207.745071 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -45.177 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: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -746.950939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.950939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.950939 (E_RNA) where: Base-Base interactions energy: -414.131 where: short stacking energy: -154.204 Base-Backbone interact. energy: 2.674 local terms energy: -209.493247 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -44.231 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: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -737.641724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.641724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.641724 (E_RNA) where: Base-Base interactions energy: -400.901 where: short stacking energy: -153.419 Base-Backbone interact. energy: 1.927 local terms energy: -212.667036 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -43.110 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: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -728.871791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.871791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.871791 (E_RNA) where: Base-Base interactions energy: -401.856 where: short stacking energy: -163.255 Base-Backbone interact. energy: 2.144 local terms energy: -203.159751 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -28.231 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -738.163880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.163880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.163880 (E_RNA) where: Base-Base interactions energy: -410.793 where: short stacking energy: -147.388 Base-Backbone interact. energy: 2.822 local terms energy: -204.192913 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -41.806 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: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -724.938445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.938445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.938445 (E_RNA) where: Base-Base interactions energy: -398.623 where: short stacking energy: -151.416 Base-Backbone interact. energy: 3.490 local terms energy: -203.805508 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -39.375 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: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -725.820985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.820985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.620985 (E_RNA) where: Base-Base interactions energy: -397.000 where: short stacking energy: -154.599 Base-Backbone interact. energy: 2.292 local terms energy: -206.912626 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -722.123660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.123660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.123660 (E_RNA) where: Base-Base interactions energy: -398.592 where: short stacking energy: -152.949 Base-Backbone interact. energy: 2.181 local terms energy: -199.712872 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -40.737 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: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -725.576918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.576918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.576918 (E_RNA) where: Base-Base interactions energy: -407.485 where: short stacking energy: -140.569 Base-Backbone interact. energy: 3.565 local terms energy: -195.656747 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -38.315 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: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -757.670158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.670158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.670158 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -159.790 Base-Backbone interact. energy: 2.204 local terms energy: -208.832930 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -45.589 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: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -743.148358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.148358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.148358 (E_RNA) where: Base-Base interactions energy: -409.106 where: short stacking energy: -159.071 Base-Backbone interact. energy: 2.007 local terms energy: -210.049888 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -45.282 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: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -741.617916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.617916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.617916 (E_RNA) where: Base-Base interactions energy: -406.192 where: short stacking energy: -155.449 Base-Backbone interact. energy: 1.173 local terms energy: -210.598789 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -46.415 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: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -742.859580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.859580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.859580 (E_RNA) where: Base-Base interactions energy: -418.634 where: short stacking energy: -155.336 Base-Backbone interact. energy: 2.450 local terms energy: -200.675689 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -32.999 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: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -740.664258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.664258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.664258 (E_RNA) where: Base-Base interactions energy: -405.593 where: short stacking energy: -156.385 Base-Backbone interact. energy: 1.271 local terms energy: -210.342059 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -44.944 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: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -726.191692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.191692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.191692 (E_RNA) where: Base-Base interactions energy: -399.916 where: short stacking energy: -154.875 Base-Backbone interact. energy: 4.344 local terms energy: -204.620300 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -46.645 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: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -725.359999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.359999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.359999 (E_RNA) where: Base-Base interactions energy: -394.586 where: short stacking energy: -152.962 Base-Backbone interact. energy: 1.811 local terms energy: -206.584470 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -44.113 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: 270 Temperature: 1.250000 Total energy: -729.563476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.563476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.563476 (E_RNA) where: Base-Base interactions energy: -400.503 where: short stacking energy: -154.607 Base-Backbone interact. energy: 4.891 local terms energy: -207.951184 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -45.415 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: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -723.713153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.713153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.713153 (E_RNA) where: Base-Base interactions energy: -397.515 where: short stacking energy: -155.554 Base-Backbone interact. energy: 1.675 local terms energy: -201.872777 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -28.255 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: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -714.846344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.846344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.846344 (E_RNA) where: Base-Base interactions energy: -390.662 where: short stacking energy: -151.496 Base-Backbone interact. energy: 2.490 local terms energy: -200.674668 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -40.932 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: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -755.382555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.382555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.382555 (E_RNA) where: Base-Base interactions energy: -425.751 where: short stacking energy: -159.258 Base-Backbone interact. energy: 3.974 local terms energy: -207.605857 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -30.178 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: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -743.988419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.988419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.988419 (E_RNA) where: Base-Base interactions energy: -414.097 where: short stacking energy: -161.407 Base-Backbone interact. energy: 7.344 local terms energy: -211.235478 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -45.141 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: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -747.484981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.484981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.484981 (E_RNA) where: Base-Base interactions energy: -415.830 where: short stacking energy: -158.462 Base-Backbone interact. energy: 2.318 local terms energy: -207.973150 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -32.247 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: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -744.306288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.306288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.306288 (E_RNA) where: Base-Base interactions energy: -408.957 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.128 local terms energy: -209.220434 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -45.296 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: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -740.479668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.479668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.479668 (E_RNA) where: Base-Base interactions energy: -414.674 where: short stacking energy: -152.826 Base-Backbone interact. energy: 3.678 local terms energy: -203.482946 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -28.705 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: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -731.292854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.292854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.292854 (E_RNA) where: Base-Base interactions energy: -398.935 where: short stacking energy: -158.177 Base-Backbone interact. energy: 1.930 local terms energy: -208.287894 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -30.405 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: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -720.393715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.393715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.393715 (E_RNA) where: Base-Base interactions energy: -402.234 where: short stacking energy: -147.234 Base-Backbone interact. energy: 7.147 local terms energy: -199.306156 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -43.412 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: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -729.863684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.863684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.863684 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -152.685 Base-Backbone interact. energy: 8.012 local terms energy: -198.064655 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -44.243 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -721.283448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.283448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.283448 (E_RNA) where: Base-Base interactions energy: -388.603 where: short stacking energy: -149.844 Base-Backbone interact. energy: 1.558 local terms energy: -208.239129 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -34.211 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: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -725.339060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.339060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.339060 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -155.213 Base-Backbone interact. energy: 1.311 local terms energy: -205.019697 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -32.975 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: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -743.030320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.030320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.030320 (E_RNA) where: Base-Base interactions energy: -412.028 where: short stacking energy: -155.185 Base-Backbone interact. energy: 1.765 local terms energy: -206.767600 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -32.440 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: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -744.164290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.164290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.164290 (E_RNA) where: Base-Base interactions energy: -412.493 where: short stacking energy: -149.649 Base-Backbone interact. energy: 1.909 local terms energy: -207.580037 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -42.228 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: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -742.838297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.838297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.838297 (E_RNA) where: Base-Base interactions energy: -407.897 where: short stacking energy: -155.332 Base-Backbone interact. energy: -1.106 local terms energy: -207.835827 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -45.189 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: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -745.791375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.791375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.791375 (E_RNA) where: Base-Base interactions energy: -415.023 where: short stacking energy: -157.132 Base-Backbone interact. energy: 2.671 local terms energy: -207.439330 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -33.005 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: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -739.151470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.151470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.151470 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -157.209 Base-Backbone interact. energy: 2.210 local terms energy: -203.671291 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -42.842 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: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -739.146709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.146709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.146709 (E_RNA) where: Base-Base interactions energy: -407.847 where: short stacking energy: -158.402 Base-Backbone interact. energy: 1.617 local terms energy: -206.916371 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -43.162 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: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -726.956032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.956032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.956032 (E_RNA) where: Base-Base interactions energy: -397.163 where: short stacking energy: -154.959 Base-Backbone interact. energy: 1.538 local terms energy: -205.330371 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -42.458 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -716.445523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.445523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.445523 (E_RNA) where: Base-Base interactions energy: -387.493 where: short stacking energy: -150.723 Base-Backbone interact. energy: 1.834 local terms energy: -204.786370 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -31.509 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: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -727.142278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.142278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.142278 (E_RNA) where: Base-Base interactions energy: -400.786 where: short stacking energy: -146.624 Base-Backbone interact. energy: 1.781 local terms energy: -202.137053 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -30.819 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: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -724.084539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.084539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.084539 (E_RNA) where: Base-Base interactions energy: -405.585 where: short stacking energy: -155.282 Base-Backbone interact. energy: 9.974 local terms energy: -202.473898 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -45.373 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: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -744.607472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.607472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.607472 (E_RNA) where: Base-Base interactions energy: -409.837 where: short stacking energy: -158.978 Base-Backbone interact. energy: 2.152 local terms energy: -210.922660 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -45.025 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: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -743.395998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.395998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.395998 (E_RNA) where: Base-Base interactions energy: -410.663 where: short stacking energy: -162.594 Base-Backbone interact. energy: 6.771 local terms energy: -213.503981 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -33.869 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: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -741.797965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.797965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.797965 (E_RNA) where: Base-Base interactions energy: -412.818 where: short stacking energy: -162.976 Base-Backbone interact. energy: 1.991 local terms energy: -204.970302 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -41.820 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: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -744.859332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.859332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.859332 (E_RNA) where: Base-Base interactions energy: -418.858 where: short stacking energy: -157.659 Base-Backbone interact. energy: 2.513 local terms energy: -202.514664 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -42.138 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: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -741.303940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.303940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.303940 (E_RNA) where: Base-Base interactions energy: -412.692 where: short stacking energy: -152.371 Base-Backbone interact. energy: 1.678 local terms energy: -204.290561 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -33.402 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: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -727.185878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.185878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.185878 (E_RNA) where: Base-Base interactions energy: -398.953 where: short stacking energy: -155.603 Base-Backbone interact. energy: 1.918 local terms energy: -204.150692 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -44.208 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: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -741.301266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.301266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.301266 (E_RNA) where: Base-Base interactions energy: -405.593 where: short stacking energy: -150.980 Base-Backbone interact. energy: 1.953 local terms energy: -211.660940 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -45.588 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: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -734.577922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.577922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.577922 (E_RNA) where: Base-Base interactions energy: -406.744 where: short stacking energy: -157.562 Base-Backbone interact. energy: 2.888 local terms energy: -204.721553 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -31.089 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: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -722.501687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.501687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.501687 (E_RNA) where: Base-Base interactions energy: -396.490 where: short stacking energy: -153.537 Base-Backbone interact. energy: 1.888 local terms energy: -201.900088 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -41.827 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: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -711.733950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.733950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.733950 (E_RNA) where: Base-Base interactions energy: -399.122 where: short stacking energy: -155.553 Base-Backbone interact. energy: 7.792 local terms energy: -194.403558 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -745.063972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.063972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.063972 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -158.424 Base-Backbone interact. energy: 5.549 local terms energy: -210.155021 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -33.702 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: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -740.787669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.787669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.787669 (E_RNA) where: Base-Base interactions energy: -414.814 where: short stacking energy: -162.963 Base-Backbone interact. energy: 7.145 local terms energy: -207.117835 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -46.744 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: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -733.929958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.929958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.929958 (E_RNA) where: Base-Base interactions energy: -410.104 where: short stacking energy: -160.114 Base-Backbone interact. energy: 2.586 local terms energy: -200.411886 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -45.209 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: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -741.952303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.952303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.952303 (E_RNA) where: Base-Base interactions energy: -419.173 where: short stacking energy: -155.539 Base-Backbone interact. energy: 2.103 local terms energy: -198.882889 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -27.914 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: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -732.455852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.455852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.455852 (E_RNA) where: Base-Base interactions energy: -407.599 where: short stacking energy: -156.203 Base-Backbone interact. energy: 2.063 local terms energy: -200.919733 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -30.424 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: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -738.146171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.146171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.146171 (E_RNA) where: Base-Base interactions energy: -407.732 where: short stacking energy: -156.750 Base-Backbone interact. energy: 3.439 local terms energy: -207.853171 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -33.547 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: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -726.699637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.699637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.699637 (E_RNA) where: Base-Base interactions energy: -399.582 where: short stacking energy: -154.156 Base-Backbone interact. energy: 1.917 local terms energy: -203.034898 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -30.258 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: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -732.075564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.075564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.075564 (E_RNA) where: Base-Base interactions energy: -404.824 where: short stacking energy: -153.673 Base-Backbone interact. energy: 2.653 local terms energy: -203.904390 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -43.019 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: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -721.953244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.953244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.953244 (E_RNA) where: Base-Base interactions energy: -395.420 where: short stacking energy: -154.889 Base-Backbone interact. energy: 1.129 local terms energy: -201.662767 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -27.564 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: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -710.143930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.143930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.143930 (E_RNA) where: Base-Base interactions energy: -396.050 where: short stacking energy: -153.315 Base-Backbone interact. energy: 1.973 local terms energy: -190.066404 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -27.604 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: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -744.511377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.511377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.511377 (E_RNA) where: Base-Base interactions energy: -412.177 where: short stacking energy: -159.841 Base-Backbone interact. energy: 2.479 local terms energy: -208.813551 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -34.013 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: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -736.072239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.072239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.072239 (E_RNA) where: Base-Base interactions energy: -405.796 where: short stacking energy: -156.103 Base-Backbone interact. energy: 3.922 local terms energy: -208.198086 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -44.721 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: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -749.816688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.816688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.816688 (E_RNA) where: Base-Base interactions energy: -421.494 where: short stacking energy: -157.407 Base-Backbone interact. energy: 7.439 local terms energy: -209.761204 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -43.784 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: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -735.728368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.728368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.728368 (E_RNA) where: Base-Base interactions energy: -406.129 where: short stacking energy: -154.103 Base-Backbone interact. energy: 2.735 local terms energy: -206.334909 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -43.653 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: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -735.765603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.765603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.765603 (E_RNA) where: Base-Base interactions energy: -413.558 where: short stacking energy: -160.044 Base-Backbone interact. energy: 2.910 local terms energy: -199.117663 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -45.132 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: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -726.553695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.553695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.553695 (E_RNA) where: Base-Base interactions energy: -399.210 where: short stacking energy: -148.914 Base-Backbone interact. energy: 1.800 local terms energy: -203.144326 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -32.491 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: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -726.167166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.167166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.167166 (E_RNA) where: Base-Base interactions energy: -398.112 where: short stacking energy: -154.240 Base-Backbone interact. energy: 1.919 local terms energy: -203.974428 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -42.014 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: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -723.582353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.582353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.582353 (E_RNA) where: Base-Base interactions energy: -398.393 where: short stacking energy: -161.434 Base-Backbone interact. energy: 2.006 local terms energy: -201.194753 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -31.359 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: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -720.965464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.965464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.965464 (E_RNA) where: Base-Base interactions energy: -400.466 where: short stacking energy: -156.579 Base-Backbone interact. energy: 6.559 local terms energy: -201.058686 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -34.417 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: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -717.202821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.202821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.202821 (E_RNA) where: Base-Base interactions energy: -393.422 where: short stacking energy: -149.821 Base-Backbone interact. energy: 3.196 local terms energy: -200.976941 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -44.164 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: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -741.057093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.057093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.057093 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -160.123 Base-Backbone interact. energy: 1.314 local terms energy: -205.902815 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -45.397 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: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -744.455961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.455961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.455961 (E_RNA) where: Base-Base interactions energy: -411.720 where: short stacking energy: -157.605 Base-Backbone interact. energy: 1.484 local terms energy: -208.219800 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -31.895 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: 276 Temperature: 1.000000 Total energy: -743.259128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.259128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.259128 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -162.521 Base-Backbone interact. energy: 1.954 local terms energy: -206.174319 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -44.735 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: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -742.401891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.401891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.401891 (E_RNA) where: Base-Base interactions energy: -409.086 where: short stacking energy: -155.769 Base-Backbone interact. energy: 3.199 local terms energy: -210.515365 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -31.478 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: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -729.276697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.276697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.276697 (E_RNA) where: Base-Base interactions energy: -402.938 where: short stacking energy: -157.338 Base-Backbone interact. energy: 2.797 local terms energy: -203.136142 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -27.878 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: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -730.232874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.232874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.232874 (E_RNA) where: Base-Base interactions energy: -399.240 where: short stacking energy: -159.182 Base-Backbone interact. energy: 2.854 local terms energy: -207.847234 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -45.115 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: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -725.620439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.620439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.620439 (E_RNA) where: Base-Base interactions energy: -403.766 where: short stacking energy: -160.958 Base-Backbone interact. energy: 7.811 local terms energy: -203.665472 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -31.735 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: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -728.018849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.018849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.018849 (E_RNA) where: Base-Base interactions energy: -403.853 where: short stacking energy: -147.193 Base-Backbone interact. energy: 4.295 local terms energy: -202.460714 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -33.020 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: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -721.401206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.401206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.401206 (E_RNA) where: Base-Base interactions energy: -397.254 where: short stacking energy: -146.113 Base-Backbone interact. energy: 2.055 local terms energy: -200.202063 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -29.687 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: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -725.491581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.491581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.491581 (E_RNA) where: Base-Base interactions energy: -395.459 where: short stacking energy: -148.358 Base-Backbone interact. energy: 1.689 local terms energy: -205.720702 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -42.371 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: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -737.025908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.025908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.025908 (E_RNA) where: Base-Base interactions energy: -405.439 where: short stacking energy: -162.759 Base-Backbone interact. energy: 1.886 local terms energy: -207.472283 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -33.277 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -746.632226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.632226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.632226 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -159.726 Base-Backbone interact. energy: 1.392 local terms energy: -208.763686 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -45.069 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -732.434550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.434550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.234550 (E_RNA) where: Base-Base interactions energy: -402.197 where: short stacking energy: -159.059 Base-Backbone interact. energy: 2.815 local terms energy: -208.852540 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -734.448432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.448432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.448432 (E_RNA) where: Base-Base interactions energy: -406.889 where: short stacking energy: -159.008 Base-Backbone interact. energy: 1.858 local terms energy: -203.417384 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -29.395 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -724.924557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.924557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.924557 (E_RNA) where: Base-Base interactions energy: -399.240 where: short stacking energy: -153.527 Base-Backbone interact. energy: 1.779 local terms energy: -201.463179 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -31.874 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: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -727.075169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.075169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.075169 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -161.282 Base-Backbone interact. energy: 6.637 local terms energy: -204.082429 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -43.350 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: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -724.654623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.654623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.654623 (E_RNA) where: Base-Base interactions energy: -396.675 where: short stacking energy: -158.791 Base-Backbone interact. energy: 3.815 local terms energy: -205.794469 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -32.068 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: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -722.719643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.719643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.719643 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -146.874 Base-Backbone interact. energy: 3.409 local terms energy: -200.914682 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -30.338 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: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -730.480693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.480693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.480693 (E_RNA) where: Base-Base interactions energy: -406.135 where: short stacking energy: -162.551 Base-Backbone interact. energy: 1.677 local terms energy: -200.022555 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -44.248 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: 277 Temperature: 1.350000 Total energy: -714.601546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.601546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.601546 (E_RNA) where: Base-Base interactions energy: -390.257 where: short stacking energy: -147.811 Base-Backbone interact. energy: 3.911 local terms energy: -202.255812 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -41.705 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: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -745.572445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.572445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.572445 (E_RNA) where: Base-Base interactions energy: -414.765 where: short stacking energy: -156.419 Base-Backbone interact. energy: 1.504 local terms energy: -206.311273 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -32.206 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: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -736.452107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.452107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.452107 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -159.337 Base-Backbone interact. energy: 1.634 local terms energy: -205.215534 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -45.060 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: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -733.979323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.979323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.979323 (E_RNA) where: Base-Base interactions energy: -402.793 where: short stacking energy: -153.106 Base-Backbone interact. energy: 3.416 local terms energy: -208.602039 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -41.507 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: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -737.169660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.169660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.169660 (E_RNA) where: Base-Base interactions energy: -413.381 where: short stacking energy: -160.591 Base-Backbone interact. energy: 1.555 local terms energy: -199.343367 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -27.671 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: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -719.263693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.263693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263693 (E_RNA) where: Base-Base interactions energy: -397.106 where: short stacking energy: -156.128 Base-Backbone interact. energy: 6.573 local terms energy: -202.731131 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -41.320 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: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -725.129144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.129144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.129144 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -160.961 Base-Backbone interact. energy: 9.215 local terms energy: -203.454736 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -32.492 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: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -718.814522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.814522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.814522 (E_RNA) where: Base-Base interactions energy: -394.703 where: short stacking energy: -152.558 Base-Backbone interact. energy: 7.926 local terms energy: -206.036899 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -32.623 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: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -725.609038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.609038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.609038 (E_RNA) where: Base-Base interactions energy: -397.587 where: short stacking energy: -156.102 Base-Backbone interact. energy: 1.435 local terms energy: -203.457473 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -34.082 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: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -716.382824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.382824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.182824 (E_RNA) where: Base-Base interactions energy: -389.394 where: short stacking energy: -151.080 Base-Backbone interact. energy: 2.285 local terms energy: -205.073762 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -720.648407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.648407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.648407 (E_RNA) where: Base-Base interactions energy: -397.054 where: short stacking energy: -140.065 Base-Backbone interact. energy: 1.714 local terms energy: -199.309128 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -38.902 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: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -749.969944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.969944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.969944 (E_RNA) where: Base-Base interactions energy: -415.014 where: short stacking energy: -163.096 Base-Backbone interact. energy: 2.052 local terms energy: -211.007575 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -44.580 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: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -743.147838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.147838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.147838 (E_RNA) where: Base-Base interactions energy: -415.369 where: short stacking energy: -157.154 Base-Backbone interact. energy: 1.802 local terms energy: -203.580890 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -29.730 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: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -726.157685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.157685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.157685 (E_RNA) where: Base-Base interactions energy: -404.134 where: short stacking energy: -154.854 Base-Backbone interact. energy: 1.632 local terms energy: -197.655855 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -38.622 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: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -740.243367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.243367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.243367 (E_RNA) where: Base-Base interactions energy: -413.719 where: short stacking energy: -153.441 Base-Backbone interact. energy: 7.990 local terms energy: -208.514562 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -32.920 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: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -728.791516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.791516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.791516 (E_RNA) where: Base-Base interactions energy: -395.543 where: short stacking energy: -152.200 Base-Backbone interact. energy: 0.702 local terms energy: -207.950646 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -45.933 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: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -728.010677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.010677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.010677 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -151.857 Base-Backbone interact. energy: 4.427 local terms energy: -200.859807 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -43.546 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: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -731.864993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.864993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.864993 (E_RNA) where: Base-Base interactions energy: -412.364 where: short stacking energy: -161.088 Base-Backbone interact. energy: 3.084 local terms energy: -196.584399 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -46.660 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: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -724.866087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.866087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866087 (E_RNA) where: Base-Base interactions energy: -405.674 where: short stacking energy: -156.701 Base-Backbone interact. energy: 8.300 local terms energy: -201.492095 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -29.229 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: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -727.839704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.839704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.839704 (E_RNA) where: Base-Base interactions energy: -396.366 where: short stacking energy: -153.077 Base-Backbone interact. energy: 3.863 local terms energy: -209.336930 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -31.645 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: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -723.731941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.731941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.731941 (E_RNA) where: Base-Base interactions energy: -400.605 where: short stacking energy: -148.965 Base-Backbone interact. energy: 3.435 local terms energy: -200.562453 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -40.479 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: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -743.460921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.460921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.460921 (E_RNA) where: Base-Base interactions energy: -409.340 where: short stacking energy: -161.725 Base-Backbone interact. energy: 1.840 local terms energy: -209.960815 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -33.124 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: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -747.170487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.170487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.170487 (E_RNA) where: Base-Base interactions energy: -416.775 where: short stacking energy: -160.868 Base-Backbone interact. energy: 2.013 local terms energy: -206.408237 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -45.954 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: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -744.213030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.213030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.213030 (E_RNA) where: Base-Base interactions energy: -420.108 where: short stacking energy: -157.127 Base-Backbone interact. energy: 7.116 local terms energy: -205.220750 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -44.165 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: 280 Temperature: 1.050000 Total energy: -728.083398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.083398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.083398 (E_RNA) where: Base-Base interactions energy: -402.243 where: short stacking energy: -155.713 Base-Backbone interact. energy: 2.377 local terms energy: -202.216664 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -42.278 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -734.862739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.862739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.862739 (E_RNA) where: Base-Base interactions energy: -408.577 where: short stacking energy: -158.693 Base-Backbone interact. energy: 7.413 local terms energy: -207.699338 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -34.240 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: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -737.957373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.957373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.957373 (E_RNA) where: Base-Base interactions energy: -411.069 where: short stacking energy: -163.051 Base-Backbone interact. energy: -1.544 local terms energy: -199.344156 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -44.629 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: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -737.804569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.804569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.804569 (E_RNA) where: Base-Base interactions energy: -413.797 where: short stacking energy: -148.790 Base-Backbone interact. energy: 8.094 local terms energy: -206.102016 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -41.275 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: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -726.651069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.651069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.651069 (E_RNA) where: Base-Base interactions energy: -403.770 where: short stacking energy: -155.567 Base-Backbone interact. energy: 4.554 local terms energy: -201.434807 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -44.290 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: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -721.233378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.233378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.233378 (E_RNA) where: Base-Base interactions energy: -399.324 where: short stacking energy: -155.062 Base-Backbone interact. energy: 2.022 local terms energy: -197.931894 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -30.459 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: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -725.022929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.022929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.022929 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -157.046 Base-Backbone interact. energy: 1.629 local terms energy: -199.024796 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -45.563 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: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -735.855583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.855583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.855583 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -158.875 Base-Backbone interact. energy: 1.950 local terms energy: -207.150240 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -42.204 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: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -742.278242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.278242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.278242 (E_RNA) where: Base-Base interactions energy: -417.837 where: short stacking energy: -151.075 Base-Backbone interact. energy: 7.907 local terms energy: -206.348546 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -42.574 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: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -748.303147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.303147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.303147 (E_RNA) where: Base-Base interactions energy: -419.222 where: short stacking energy: -156.722 Base-Backbone interact. energy: 2.618 local terms energy: -205.699792 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -42.481 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: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -726.852705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.852705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.652705 (E_RNA) where: Base-Base interactions energy: -400.253 where: short stacking energy: -160.096 Base-Backbone interact. energy: 3.077 local terms energy: -205.476819 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -737.746793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.746793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.746793 (E_RNA) where: Base-Base interactions energy: -405.386 where: short stacking energy: -158.875 Base-Backbone interact. energy: 1.947 local terms energy: -208.308069 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -46.062 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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -733.832287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.832287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.832287 (E_RNA) where: Base-Base interactions energy: -413.273 where: short stacking energy: -150.215 Base-Backbone interact. energy: 9.065 local terms energy: -203.623849 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -39.381 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: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -738.605471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.605471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.605471 (E_RNA) where: Base-Base interactions energy: -413.922 where: short stacking energy: -159.619 Base-Backbone interact. energy: 1.577 local terms energy: -200.260924 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -33.128 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: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -721.785665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.785665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.785665 (E_RNA) where: Base-Base interactions energy: -399.313 where: short stacking energy: -153.795 Base-Backbone interact. energy: 1.846 local terms energy: -198.317717 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -40.311 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: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -718.284553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.284553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.284553 (E_RNA) where: Base-Base interactions energy: -396.812 where: short stacking energy: -141.695 Base-Backbone interact. energy: 4.057 local terms energy: -199.529520 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -31.044 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: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -734.752116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.752116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.752116 (E_RNA) where: Base-Base interactions energy: -408.697 where: short stacking energy: -150.392 Base-Backbone interact. energy: 1.690 local terms energy: -201.745669 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -43.010 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: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -742.162942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.162942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.162942 (E_RNA) where: Base-Base interactions energy: -406.861 where: short stacking energy: -160.059 Base-Backbone interact. energy: 0.006 local terms energy: -209.308212 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -45.009 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: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -733.502925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.502925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.502925 (E_RNA) where: Base-Base interactions energy: -399.680 where: short stacking energy: -163.367 Base-Backbone interact. energy: 2.194 local terms energy: -210.016949 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -32.984 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: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -732.947068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.947068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.947068 (E_RNA) where: Base-Base interactions energy: -403.632 where: short stacking energy: -160.350 Base-Backbone interact. energy: 3.354 local terms energy: -206.669574 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -45.964 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: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -747.866125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.866125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.866125 (E_RNA) where: Base-Base interactions energy: -419.166 where: short stacking energy: -155.879 Base-Backbone interact. energy: 1.774 local terms energy: -204.474111 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -32.482 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: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -722.924029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.924029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.924029 (E_RNA) where: Base-Base interactions energy: -396.680 where: short stacking energy: -159.152 Base-Backbone interact. energy: 6.435 local terms energy: -206.679582 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -45.345 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -736.437525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.437525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.437525 (E_RNA) where: Base-Base interactions energy: -404.517 where: short stacking energy: -162.720 Base-Backbone interact. energy: 2.604 local terms energy: -208.524104 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -33.378 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: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -728.072183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.072183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.072183 (E_RNA) where: Base-Base interactions energy: -402.032 where: short stacking energy: -157.724 Base-Backbone interact. energy: 3.115 local terms energy: -203.155603 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -24.892 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: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -721.110739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.110739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.110739 (E_RNA) where: Base-Base interactions energy: -390.281 where: short stacking energy: -150.882 Base-Backbone interact. energy: 1.866 local terms energy: -206.695501 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -45.916 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: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -725.117691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.117691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.117691 (E_RNA) where: Base-Base interactions energy: -404.829 where: short stacking energy: -152.644 Base-Backbone interact. energy: 2.685 local terms energy: -196.973331 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -39.741 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: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -724.236686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.236686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.236686 (E_RNA) where: Base-Base interactions energy: -396.079 where: short stacking energy: -156.720 Base-Backbone interact. energy: 1.628 local terms energy: -203.785375 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -30.005 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: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -752.315949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.315949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.315949 (E_RNA) where: Base-Base interactions energy: -420.855 where: short stacking energy: -159.580 Base-Backbone interact. energy: 2.386 local terms energy: -207.846477 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -45.002 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: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -737.820786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.820786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.820786 (E_RNA) where: Base-Base interactions energy: -418.934 where: short stacking energy: -158.850 Base-Backbone interact. energy: 8.851 local terms energy: -201.737974 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -31.102 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: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -742.593414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.593414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.593414 (E_RNA) where: Base-Base interactions energy: -409.528 where: short stacking energy: -159.562 Base-Backbone interact. energy: 1.966 local terms energy: -209.030987 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -45.189 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: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -725.832278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.832278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.832278 (E_RNA) where: Base-Base interactions energy: -401.216 where: short stacking energy: -158.427 Base-Backbone interact. energy: 7.970 local terms energy: -206.586316 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -31.005 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: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -741.457947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.457947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.457947 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -156.877 Base-Backbone interact. energy: 1.851 local terms energy: -202.366646 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -42.755 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: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -737.181430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.181430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.181430 (E_RNA) where: Base-Base interactions energy: -409.405 where: short stacking energy: -150.651 Base-Backbone interact. energy: 1.683 local terms energy: -203.459295 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -42.223 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: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -726.288983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.288983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.288983 (E_RNA) where: Base-Base interactions energy: -401.908 where: short stacking energy: -148.402 Base-Backbone interact. energy: 2.487 local terms energy: -200.868089 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: -126.000 (S_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: 283 Temperature: 1.250000 Total energy: -721.129238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.129238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.129238 (E_RNA) where: Base-Base interactions energy: -393.391 where: short stacking energy: -151.695 Base-Backbone interact. energy: 1.200 local terms energy: -202.938647 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -42.296 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: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -721.407010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.407010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.407010 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -154.941 Base-Backbone interact. energy: 1.944 local terms energy: -201.272877 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -30.673 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: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -712.519800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.519800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.519800 (E_RNA) where: Base-Base interactions energy: -390.572 where: short stacking energy: -155.070 Base-Backbone interact. energy: 2.345 local terms energy: -198.292847 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -31.584 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: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -749.413039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.413039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.413039 (E_RNA) where: Base-Base interactions energy: -421.077 where: short stacking energy: -156.335 Base-Backbone interact. energy: 2.628 local terms energy: -204.964076 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -42.756 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: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -740.189434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.189434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.189434 (E_RNA) where: Base-Base interactions energy: -415.527 where: short stacking energy: -159.688 Base-Backbone interact. energy: 7.730 local terms energy: -206.392183 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -45.095 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: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -734.646841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.646841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.646841 (E_RNA) where: Base-Base interactions energy: -408.861 where: short stacking energy: -150.661 Base-Backbone interact. energy: 1.773 local terms energy: -201.558119 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -43.465 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: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -736.761504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.761504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.761504 (E_RNA) where: Base-Base interactions energy: -407.607 where: short stacking energy: -155.991 Base-Backbone interact. energy: 2.925 local terms energy: -206.079895 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -33.555 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: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -742.050144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.050144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.050144 (E_RNA) where: Base-Base interactions energy: -410.542 where: short stacking energy: -151.312 Base-Backbone interact. energy: 3.016 local terms energy: -208.523997 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -32.001 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: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -736.734938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.734938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.734938 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -152.374 Base-Backbone interact. energy: 2.126 local terms energy: -206.462669 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -32.241 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: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -734.061716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.061716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.061716 (E_RNA) where: Base-Base interactions energy: -407.635 where: short stacking energy: -154.580 Base-Backbone interact. energy: 1.572 local terms energy: -201.998507 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -29.508 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: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -720.809340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.809340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.809340 (E_RNA) where: Base-Base interactions energy: -392.052 where: short stacking energy: -153.523 Base-Backbone interact. energy: 2.680 local terms energy: -205.437214 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -45.706 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: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -709.055796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.055796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.055796 (E_RNA) where: Base-Base interactions energy: -389.836 where: short stacking energy: -144.096 Base-Backbone interact. energy: 3.338 local terms energy: -196.557289 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -39.758 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -715.903711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.903711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.903711 (E_RNA) where: Base-Base interactions energy: -393.569 where: short stacking energy: -152.416 Base-Backbone interact. energy: 5.096 local terms energy: -201.431223 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -43.845 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: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -749.152806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.152806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.152806 (E_RNA) where: Base-Base interactions energy: -412.563 where: short stacking energy: -165.134 Base-Backbone interact. energy: 1.789 local terms energy: -212.378621 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -34.559 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: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -748.186448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.186448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.186448 (E_RNA) where: Base-Base interactions energy: -420.269 where: short stacking energy: -157.098 Base-Backbone interact. energy: 5.327 local terms energy: -207.244099 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -31.599 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: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -739.759643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.759643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.759643 (E_RNA) where: Base-Base interactions energy: -405.341 where: short stacking energy: -163.898 Base-Backbone interact. energy: 2.078 local terms energy: -210.496749 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -46.211 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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -730.146004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.146004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.946004 (E_RNA) where: Base-Base interactions energy: -404.355 where: short stacking energy: -149.446 Base-Backbone interact. energy: 1.842 local terms energy: -203.433181 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -736.322514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.322514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.322514 (E_RNA) where: Base-Base interactions energy: -406.156 where: short stacking energy: -151.025 Base-Backbone interact. energy: 3.572 local terms energy: -207.738653 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -42.522 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: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -740.722292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.722292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.522292 (E_RNA) where: Base-Base interactions energy: -411.629 where: short stacking energy: -157.047 Base-Backbone interact. energy: 3.209 local terms energy: -208.101924 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -723.954991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.954991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.954991 (E_RNA) where: Base-Base interactions energy: -395.470 where: short stacking energy: -154.708 Base-Backbone interact. energy: 1.866 local terms energy: -204.350497 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -45.218 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: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -714.572930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.572930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.572930 (E_RNA) where: Base-Base interactions energy: -386.506 where: short stacking energy: -151.083 Base-Backbone interact. energy: 2.513 local terms energy: -204.580019 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -34.775 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: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -724.490736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.490736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.490736 (E_RNA) where: Base-Base interactions energy: -395.392 where: short stacking energy: -147.618 Base-Backbone interact. energy: 4.526 local terms energy: -207.625124 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -41.512 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: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -714.474848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.474848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.474848 (E_RNA) where: Base-Base interactions energy: -387.931 where: short stacking energy: -148.641 Base-Backbone interact. energy: 2.782 local terms energy: -203.325388 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -42.810 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: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -753.736194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.736194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.736194 (E_RNA) where: Base-Base interactions energy: -426.398 where: short stacking energy: -159.266 Base-Backbone interact. energy: 1.920 local terms energy: -203.258184 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -30.285 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: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -747.576623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.576623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.576623 (E_RNA) where: Base-Base interactions energy: -417.210 where: short stacking energy: -160.894 Base-Backbone interact. energy: 1.809 local terms energy: -206.175229 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -29.235 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: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -733.565106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.565106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.565106 (E_RNA) where: Base-Base interactions energy: -404.040 where: short stacking energy: -158.878 Base-Backbone interact. energy: 2.821 local terms energy: -206.345589 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -42.533 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: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -733.984401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.984401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.984401 (E_RNA) where: Base-Base interactions energy: -402.370 where: short stacking energy: -150.228 Base-Backbone interact. energy: 3.852 local terms energy: -209.465990 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -43.641 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: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -729.327995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.327995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.327995 (E_RNA) where: Base-Base interactions energy: -409.404 where: short stacking energy: -150.292 Base-Backbone interact. energy: 4.398 local terms energy: -198.321873 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -41.071 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: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -727.366001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.366001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.366001 (E_RNA) where: Base-Base interactions energy: -401.701 where: short stacking energy: -163.104 Base-Backbone interact. energy: 3.566 local terms energy: -203.230935 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -47.037 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: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -720.954091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.954091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.954091 (E_RNA) where: Base-Base interactions energy: -396.958 where: short stacking energy: -154.595 Base-Backbone interact. energy: 1.931 local terms energy: -199.927220 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -41.509 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: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -724.477506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.477506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.477506 (E_RNA) where: Base-Base interactions energy: -405.456 where: short stacking energy: -160.604 Base-Backbone interact. energy: 7.841 local terms energy: -200.861928 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -42.588 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: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -725.915845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.915845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.515845 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -155.856 Base-Backbone interact. energy: 1.995 local terms energy: -207.443962 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -46.385 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: 286 Temperature: 1.350000 Total energy: -722.014724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.014724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.014724 (E_RNA) where: Base-Base interactions energy: -394.515 where: short stacking energy: -155.316 Base-Backbone interact. energy: 1.928 local terms energy: -203.428482 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -42.478 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: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -751.935379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.935379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.935379 (E_RNA) where: Base-Base interactions energy: -417.688 where: short stacking energy: -153.789 Base-Backbone interact. energy: 2.819 local terms energy: -211.067008 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -32.340 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: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -749.143558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.143558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.143558 (E_RNA) where: Base-Base interactions energy: -413.826 where: short stacking energy: -160.176 Base-Backbone interact. energy: 2.574 local terms energy: -211.891543 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -45.298 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -743.799228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.799228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.799228 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -151.742 Base-Backbone interact. energy: 2.274 local terms energy: -202.223056 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -32.236 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: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -736.350426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.350426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.350426 (E_RNA) where: Base-Base interactions energy: -408.930 where: short stacking energy: -155.960 Base-Backbone interact. energy: 2.748 local terms energy: -204.169240 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -28.864 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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -728.288379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.288379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.288379 (E_RNA) where: Base-Base interactions energy: -395.914 where: short stacking energy: -157.171 Base-Backbone interact. energy: 2.130 local terms energy: -208.504292 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -33.179 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: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -739.442061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.442061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.442061 (E_RNA) where: Base-Base interactions energy: -403.542 where: short stacking energy: -154.253 Base-Backbone interact. energy: 1.633 local terms energy: -211.533358 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -35.514 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -719.572515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.572515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.572515 (E_RNA) where: Base-Base interactions energy: -390.655 where: short stacking energy: -154.912 Base-Backbone interact. energy: 2.061 local terms energy: -204.978833 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -43.027 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: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -734.455805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.455805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.455805 (E_RNA) where: Base-Base interactions energy: -410.309 where: short stacking energy: -157.881 Base-Backbone interact. energy: 3.655 local terms energy: -201.802374 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -44.581 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: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -720.377932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.377932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.377932 (E_RNA) where: Base-Base interactions energy: -396.387 where: short stacking energy: -152.094 Base-Backbone interact. energy: 7.552 local terms energy: -205.543170 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -40.229 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -721.609802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.609802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.609802 (E_RNA) where: Base-Base interactions energy: -399.066 where: short stacking energy: -148.095 Base-Backbone interact. energy: 3.924 local terms energy: -200.468434 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -41.026 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: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -747.190407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.190407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.190407 (E_RNA) where: Base-Base interactions energy: -415.723 where: short stacking energy: -150.919 Base-Backbone interact. energy: 3.670 local terms energy: -209.137542 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -34.053 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: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -748.861641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.861641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.861641 (E_RNA) where: Base-Base interactions energy: -413.854 where: short stacking energy: -154.955 Base-Backbone interact. energy: 2.175 local terms energy: -211.182829 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -42.495 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: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -742.499619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.499619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.499619 (E_RNA) where: Base-Base interactions energy: -412.698 where: short stacking energy: -157.210 Base-Backbone interact. energy: 2.705 local terms energy: -206.507155 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -44.621 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: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -744.064519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.064519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.064519 (E_RNA) where: Base-Base interactions energy: -417.612 where: short stacking energy: -155.323 Base-Backbone interact. energy: 2.318 local terms energy: -202.770504 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -31.034 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: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -739.036770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.036770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.036770 (E_RNA) where: Base-Base interactions energy: -409.611 where: short stacking energy: -155.124 Base-Backbone interact. energy: 1.860 local terms energy: -205.285191 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -43.345 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: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -728.265713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.265713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.265713 (E_RNA) where: Base-Base interactions energy: -399.294 where: short stacking energy: -152.805 Base-Backbone interact. energy: 2.913 local terms energy: -205.884172 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -43.363 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: 288 Temperature: 1.200000 Total energy: -728.353327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.353327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.353327 (E_RNA) where: Base-Base interactions energy: -402.578 where: short stacking energy: -158.596 Base-Backbone interact. energy: 1.737 local terms energy: -201.512471 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -44.637 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: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -720.744335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.744335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744335 (E_RNA) where: Base-Base interactions energy: -395.495 where: short stacking energy: -151.523 Base-Backbone interact. energy: 2.234 local terms energy: -201.483351 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -41.688 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: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -728.030468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.030468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.030468 (E_RNA) where: Base-Base interactions energy: -403.633 where: short stacking energy: -149.847 Base-Backbone interact. energy: 5.335 local terms energy: -203.732787 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -32.119 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: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -713.937539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.937539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.937539 (E_RNA) where: Base-Base interactions energy: -393.835 where: short stacking energy: -154.431 Base-Backbone interact. energy: 6.683 local terms energy: -200.785288 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -29.410 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: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -748.340526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.340526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.340526 (E_RNA) where: Base-Base interactions energy: -418.057 where: short stacking energy: -153.355 Base-Backbone interact. energy: 2.796 local terms energy: -207.079548 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -31.614 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: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -747.568016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.568016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.568016 (E_RNA) where: Base-Base interactions energy: -414.670 where: short stacking energy: -162.594 Base-Backbone interact. energy: 3.975 local terms energy: -210.873582 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -44.667 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: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -744.656705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.656705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.656705 (E_RNA) where: Base-Base interactions energy: -413.967 where: short stacking energy: -154.895 Base-Backbone interact. energy: 4.060 local terms energy: -208.750042 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -45.746 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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -730.150729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.150729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.150729 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -154.325 Base-Backbone interact. energy: 8.048 local terms energy: -203.657448 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -43.104 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: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -738.579467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.579467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.579467 (E_RNA) where: Base-Base interactions energy: -413.299 where: short stacking energy: -154.200 Base-Backbone interact. energy: 2.318 local terms energy: -201.598527 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -44.248 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: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -732.797426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.797426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.797426 (E_RNA) where: Base-Base interactions energy: -405.211 where: short stacking energy: -157.127 Base-Backbone interact. energy: 6.304 local terms energy: -207.890358 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -46.041 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: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -731.438488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.438488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.438488 (E_RNA) where: Base-Base interactions energy: -402.324 where: short stacking energy: -156.160 Base-Backbone interact. energy: 1.765 local terms energy: -204.879891 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -43.780 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: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -718.087408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.087408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.087408 (E_RNA) where: Base-Base interactions energy: -388.840 where: short stacking energy: -149.927 Base-Backbone interact. energy: 1.834 local terms energy: -205.081712 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -42.865 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: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -721.561959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.561959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.561959 (E_RNA) where: Base-Base interactions energy: -403.715 where: short stacking energy: -151.197 Base-Backbone interact. energy: 7.663 local terms energy: -199.509886 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -33.061 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: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -725.485790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.485790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.485790 (E_RNA) where: Base-Base interactions energy: -404.259 where: short stacking energy: -149.070 Base-Backbone interact. energy: 4.979 local terms energy: -200.205941 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -34.485 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: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -746.471694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.471694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.471694 (E_RNA) where: Base-Base interactions energy: -410.079 where: short stacking energy: -160.441 Base-Backbone interact. energy: 2.142 local terms energy: -212.534694 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -44.619 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: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -748.210527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.210527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.210527 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -151.910 Base-Backbone interact. energy: 3.627 local terms energy: -205.613094 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -33.893 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: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -741.965751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.965751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.965751 (E_RNA) where: Base-Base interactions energy: -411.999 where: short stacking energy: -160.464 Base-Backbone interact. energy: 1.587 local terms energy: -205.553597 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -32.387 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: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -732.592388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.592388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.592388 (E_RNA) where: Base-Base interactions energy: -399.254 where: short stacking energy: -159.297 Base-Backbone interact. energy: 2.148 local terms energy: -209.486186 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -45.776 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: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -736.942070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.942070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.942070 (E_RNA) where: Base-Base interactions energy: -408.242 where: short stacking energy: -159.047 Base-Backbone interact. energy: 3.788 local terms energy: -206.487936 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -44.561 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: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -726.459398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.459398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.459398 (E_RNA) where: Base-Base interactions energy: -397.689 where: short stacking energy: -153.480 Base-Backbone interact. energy: 2.601 local terms energy: -205.371803 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -44.983 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: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -727.861723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.861723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.861723 (E_RNA) where: Base-Base interactions energy: -401.122 where: short stacking energy: -150.173 Base-Backbone interact. energy: 1.800 local terms energy: -202.539405 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -29.828 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: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -723.922367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.922367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.922367 (E_RNA) where: Base-Base interactions energy: -393.057 where: short stacking energy: -151.232 Base-Backbone interact. energy: 2.128 local terms energy: -206.992934 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -43.464 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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -721.882744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.882744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.882744 (E_RNA) where: Base-Base interactions energy: -411.141 where: short stacking energy: -159.048 Base-Backbone interact. energy: 6.425 local terms energy: -191.166180 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -30.277 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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -717.084189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.084189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.084189 (E_RNA) where: Base-Base interactions energy: -386.139 where: short stacking energy: -151.321 Base-Backbone interact. energy: 1.470 local terms energy: -206.415368 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -31.832 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: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -746.359373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.359373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.359373 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -158.767 Base-Backbone interact. energy: 3.390 local terms energy: -210.126437 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -33.785 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: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -735.821240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.821240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.821240 (E_RNA) where: Base-Base interactions energy: -402.958 where: short stacking energy: -160.121 Base-Backbone interact. energy: 2.512 local terms energy: -209.374425 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -30.592 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: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -731.783750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.783750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.783750 (E_RNA) where: Base-Base interactions energy: -410.360 where: short stacking energy: -150.020 Base-Backbone interact. energy: 7.549 local terms energy: -202.972831 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -41.708 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: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -729.757630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.757630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.757630 (E_RNA) where: Base-Base interactions energy: -402.698 where: short stacking energy: -151.754 Base-Backbone interact. energy: 3.277 local terms energy: -204.336775 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -41.183 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: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -733.769444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.769444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.769444 (E_RNA) where: Base-Base interactions energy: -404.868 where: short stacking energy: -148.388 Base-Backbone interact. energy: 1.877 local terms energy: -204.778538 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -34.402 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: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -729.485677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.485677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.485677 (E_RNA) where: Base-Base interactions energy: -396.281 where: short stacking energy: -156.978 Base-Backbone interact. energy: 3.648 local terms energy: -210.852955 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -46.786 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: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -736.376763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.376763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.376763 (E_RNA) where: Base-Base interactions energy: -405.454 where: short stacking energy: -154.329 Base-Backbone interact. energy: 1.981 local terms energy: -206.903703 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -32.533 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: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -716.278612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.278612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.278612 (E_RNA) where: Base-Base interactions energy: -386.235 where: short stacking energy: -150.392 Base-Backbone interact. energy: 2.700 local terms energy: -206.743786 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: -126.000 (S_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: 291 Temperature: 1.300000 Total energy: -730.984376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.984376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.984376 (E_RNA) where: Base-Base interactions energy: -397.354 where: short stacking energy: -156.560 Base-Backbone interact. energy: 1.283 local terms energy: -208.913201 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -45.530 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: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -715.522569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.522569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.522569 (E_RNA) where: Base-Base interactions energy: -393.160 where: short stacking energy: -152.430 Base-Backbone interact. energy: 1.194 local terms energy: -197.555900 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -26.495 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: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -748.088029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.088029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.088029 (E_RNA) where: Base-Base interactions energy: -414.509 where: short stacking energy: -162.641 Base-Backbone interact. energy: 1.921 local terms energy: -209.499621 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -44.910 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -735.352352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.352352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.352352 (E_RNA) where: Base-Base interactions energy: -401.226 where: short stacking energy: -159.813 Base-Backbone interact. energy: 1.952 local terms energy: -210.078036 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -32.770 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: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -741.765047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.765047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.565047 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -155.797 Base-Backbone interact. energy: 7.582 local terms energy: -200.849715 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -732.190917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.190917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.190917 (E_RNA) where: Base-Base interactions energy: -406.894 where: short stacking energy: -148.751 Base-Backbone interact. energy: 1.384 local terms energy: -200.681626 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -39.658 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: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -726.309718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.309718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.309718 (E_RNA) where: Base-Base interactions energy: -397.303 where: short stacking energy: -154.128 Base-Backbone interact. energy: 4.850 local terms energy: -207.857097 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -42.855 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: 292 Temperature: 1.150000 Total energy: -731.203690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.203690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203690 (E_RNA) where: Base-Base interactions energy: -402.325 where: short stacking energy: -157.492 Base-Backbone interact. energy: 3.675 local terms energy: -206.553059 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -30.678 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: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -729.502400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.502400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.302400 (E_RNA) where: Base-Base interactions energy: -402.961 where: short stacking energy: -157.744 Base-Backbone interact. energy: 2.142 local terms energy: -204.483192 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -713.893910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.893910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.893910 (E_RNA) where: Base-Base interactions energy: -391.161 where: short stacking energy: -148.051 Base-Backbone interact. energy: 3.927 local terms energy: -200.659466 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -42.204 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: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -720.696267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.696267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.696267 (E_RNA) where: Base-Base interactions energy: -397.728 where: short stacking energy: -159.645 Base-Backbone interact. energy: 1.953 local terms energy: -198.921647 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -30.219 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -714.359612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.359612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.359612 (E_RNA) where: Base-Base interactions energy: -394.388 where: short stacking energy: -156.022 Base-Backbone interact. energy: 7.915 local terms energy: -201.886836 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -40.836 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: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -751.445127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.445127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.445127 (E_RNA) where: Base-Base interactions energy: -419.275 where: short stacking energy: -166.386 Base-Backbone interact. energy: 2.498 local terms energy: -208.667520 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -30.856 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: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -735.493616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.493616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.493616 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -160.202 Base-Backbone interact. energy: 7.412 local terms energy: -207.020482 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -45.350 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: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -737.339620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.339620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.339620 (E_RNA) where: Base-Base interactions energy: -403.713 where: short stacking energy: -152.229 Base-Backbone interact. energy: 1.264 local terms energy: -208.890049 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -33.656 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: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -724.341612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.341612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.341612 (E_RNA) where: Base-Base interactions energy: -395.387 where: short stacking energy: -154.866 Base-Backbone interact. energy: 2.051 local terms energy: -205.006335 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -39.944 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: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -730.205142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.205142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.205142 (E_RNA) where: Base-Base interactions energy: -403.788 where: short stacking energy: -146.243 Base-Backbone interact. energy: 1.797 local terms energy: -202.213938 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -38.044 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: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -729.878414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.878414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.878414 (E_RNA) where: Base-Base interactions energy: -404.087 where: short stacking energy: -159.939 Base-Backbone interact. energy: 1.472 local terms energy: -201.262862 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -45.295 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: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -724.728970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.728970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.728970 (E_RNA) where: Base-Base interactions energy: -400.883 where: short stacking energy: -152.583 Base-Backbone interact. energy: 4.334 local terms energy: -202.179989 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -32.113 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: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -727.265413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.265413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.265413 (E_RNA) where: Base-Base interactions energy: -401.140 where: short stacking energy: -147.369 Base-Backbone interact. energy: 2.438 local terms energy: -202.563059 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -38.473 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: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -715.902327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.902327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.902327 (E_RNA) where: Base-Base interactions energy: -395.656 where: short stacking energy: -148.403 Base-Backbone interact. energy: 7.434 local terms energy: -201.680495 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -39.713 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: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -718.005774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.005774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.005774 (E_RNA) where: Base-Base interactions energy: -394.481 where: short stacking energy: -153.255 Base-Backbone interact. energy: 7.611 local terms energy: -205.135942 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -31.354 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -739.507526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.507526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.507526 (E_RNA) where: Base-Base interactions energy: -413.028 where: short stacking energy: -162.094 Base-Backbone interact. energy: 7.910 local terms energy: -208.389004 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -44.580 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: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -743.570288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.570288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.570288 (E_RNA) where: Base-Base interactions energy: -407.458 where: short stacking energy: -159.708 Base-Backbone interact. energy: 2.648 local terms energy: -212.760789 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: -126.000 (S_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: 294 Temperature: 1.000000 Total energy: -737.116984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.116984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.116984 (E_RNA) where: Base-Base interactions energy: -411.920 where: short stacking energy: -163.166 Base-Backbone interact. energy: 2.265 local terms energy: -201.461756 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -27.449 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: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -726.547325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.547325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.547325 (E_RNA) where: Base-Base interactions energy: -398.466 where: short stacking energy: -153.743 Base-Backbone interact. energy: 1.635 local terms energy: -203.715905 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -33.261 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: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -727.748176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.748176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.748176 (E_RNA) where: Base-Base interactions energy: -395.247 where: short stacking energy: -155.158 Base-Backbone interact. energy: 2.095 local terms energy: -208.596339 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -728.239220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.239220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.239220 (E_RNA) where: Base-Base interactions energy: -396.165 where: short stacking energy: -148.133 Base-Backbone interact. energy: 2.018 local terms energy: -208.092548 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -42.210 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: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -737.187403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.187403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.187403 (E_RNA) where: Base-Base interactions energy: -407.153 where: short stacking energy: -155.502 Base-Backbone interact. energy: 1.703 local terms energy: -205.737690 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -33.922 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: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -717.839851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.839851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.839851 (E_RNA) where: Base-Base interactions energy: -395.971 where: short stacking energy: -152.981 Base-Backbone interact. energy: 1.781 local terms energy: -197.649077 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -31.502 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: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -730.270341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.270341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.070341 (E_RNA) where: Base-Base interactions energy: -403.210 where: short stacking energy: -155.430 Base-Backbone interact. energy: 4.465 local terms energy: -207.324795 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -713.782039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.782039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.782039 (E_RNA) where: Base-Base interactions energy: -387.482 where: short stacking energy: -152.670 Base-Backbone interact. energy: 1.969 local terms energy: -202.268420 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -30.488 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: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -741.746657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.746657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.746657 (E_RNA) where: Base-Base interactions energy: -409.158 where: short stacking energy: -159.108 Base-Backbone interact. energy: 7.906 local terms energy: -214.494174 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -33.496 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: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -733.391660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.391660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.391660 (E_RNA) where: Base-Base interactions energy: -397.443 where: short stacking energy: -152.729 Base-Backbone interact. energy: 2.614 local terms energy: -212.562794 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -738.829090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.829090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.829090 (E_RNA) where: Base-Base interactions energy: -409.112 where: short stacking energy: -156.792 Base-Backbone interact. energy: 1.956 local terms energy: -205.672175 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -30.742 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: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -739.916098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.916098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.916098 (E_RNA) where: Base-Base interactions energy: -408.231 where: short stacking energy: -161.460 Base-Backbone interact. energy: -1.113 local terms energy: -204.572343 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -45.254 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: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -726.478007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.478007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.478007 (E_RNA) where: Base-Base interactions energy: -395.384 where: short stacking energy: -155.596 Base-Backbone interact. energy: 2.395 local terms energy: -207.488424 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -30.555 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: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -737.838698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.838698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.838698 (E_RNA) where: Base-Base interactions energy: -410.977 where: short stacking energy: -155.611 Base-Backbone interact. energy: 1.846 local terms energy: -202.708595 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -44.794 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: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -724.062224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.062224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.062224 (E_RNA) where: Base-Base interactions energy: -393.297 where: short stacking energy: -154.812 Base-Backbone interact. energy: 1.924 local terms energy: -206.689002 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -31.593 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: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -726.014998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.014998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.014998 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -155.091 Base-Backbone interact. energy: 7.895 local terms energy: -198.759302 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -32.950 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: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -727.443651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.443651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.443651 (E_RNA) where: Base-Base interactions energy: -400.144 where: short stacking energy: -155.432 Base-Backbone interact. energy: 3.013 local terms energy: -204.312485 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -30.286 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: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -719.020750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.020750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.020750 (E_RNA) where: Base-Base interactions energy: -392.976 where: short stacking energy: -148.359 Base-Backbone interact. energy: 1.816 local terms energy: -201.861042 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -34.057 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: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -742.753927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.753927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.753927 (E_RNA) where: Base-Base interactions energy: -413.094 where: short stacking energy: -162.848 Base-Backbone interact. energy: 6.061 local terms energy: -209.720756 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -33.483 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: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -737.569085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.569085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.569085 (E_RNA) where: Base-Base interactions energy: -414.022 where: short stacking energy: -151.400 Base-Backbone interact. energy: 8.390 local terms energy: -205.937248 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -33.609 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -737.531264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.531264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.531264 (E_RNA) where: Base-Base interactions energy: -405.419 where: short stacking energy: -161.509 Base-Backbone interact. energy: 1.794 local terms energy: -207.906689 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -34.872 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: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -744.632413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.632413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.632413 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -153.034 Base-Backbone interact. energy: 1.973 local terms energy: -206.103866 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -42.475 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: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -726.369711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.369711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.369711 (E_RNA) where: Base-Base interactions energy: -403.814 where: short stacking energy: -158.669 Base-Backbone interact. energy: 2.636 local terms energy: -199.191560 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -41.748 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: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -717.029280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.029280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.029280 (E_RNA) where: Base-Base interactions energy: -402.421 where: short stacking energy: -161.042 Base-Backbone interact. energy: 10.978 local terms energy: -199.586691 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -42.853 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -731.118611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.118611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.118611 (E_RNA) where: Base-Base interactions energy: -407.987 where: short stacking energy: -158.557 Base-Backbone interact. energy: 7.622 local terms energy: -204.753148 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -32.154 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: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -733.075378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.075378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.075378 (E_RNA) where: Base-Base interactions energy: -408.419 where: short stacking energy: -150.735 Base-Backbone interact. energy: 2.316 local terms energy: -200.972534 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -32.529 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: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -717.524576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.524576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.524576 (E_RNA) where: Base-Base interactions energy: -402.942 where: short stacking energy: -148.549 Base-Backbone interact. energy: 7.959 local terms energy: -196.541549 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -39.591 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: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -712.092375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.092375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.092375 (E_RNA) where: Base-Base interactions energy: -389.116 where: short stacking energy: -147.717 Base-Backbone interact. energy: 4.656 local terms energy: -201.632360 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -41.526 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: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -743.918298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.918298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.918298 (E_RNA) where: Base-Base interactions energy: -417.020 where: short stacking energy: -158.590 Base-Backbone interact. energy: 3.511 local terms energy: -204.409079 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -41.641 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: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -739.498873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.498873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.498873 (E_RNA) where: Base-Base interactions energy: -414.632 where: short stacking energy: -159.285 Base-Backbone interact. energy: 7.842 local terms energy: -206.708674 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -31.739 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: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -741.623787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.623787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.623787 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -157.181 Base-Backbone interact. energy: 2.714 local terms energy: -206.083712 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -30.761 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: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -737.506048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.506048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.506048 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -147.903 Base-Backbone interact. energy: 2.567 local terms energy: -207.037232 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -33.788 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: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -719.483996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.483996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.483996 (E_RNA) where: Base-Base interactions energy: -395.132 where: short stacking energy: -155.431 Base-Backbone interact. energy: 4.470 local terms energy: -202.821696 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -42.463 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: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -720.954317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.954317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.954317 (E_RNA) where: Base-Base interactions energy: -397.920 where: short stacking energy: -157.640 Base-Backbone interact. energy: 3.438 local terms energy: -200.472037 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -45.804 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: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -724.670794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.670794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.670794 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -157.756 Base-Backbone interact. energy: 7.738 local terms energy: -206.472491 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -43.019 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: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -735.783277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.783277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.783277 (E_RNA) where: Base-Base interactions energy: -405.989 where: short stacking energy: -153.321 Base-Backbone interact. energy: 1.525 local terms energy: -205.319318 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -41.214 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: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -714.459642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.459642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.459642 (E_RNA) where: Base-Base interactions energy: -393.683 where: short stacking energy: -154.179 Base-Backbone interact. energy: 8.076 local terms energy: -202.852366 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -42.372 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: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -732.012153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.012153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.012153 (E_RNA) where: Base-Base interactions energy: -409.553 where: short stacking energy: -150.414 Base-Backbone interact. energy: 3.632 local terms energy: -200.091425 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -42.122 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: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -744.174669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.174669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.174669 (E_RNA) where: Base-Base interactions energy: -417.946 where: short stacking energy: -155.092 Base-Backbone interact. energy: 7.898 local terms energy: -208.126814 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -31.468 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: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -738.051994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.051994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.051994 (E_RNA) where: Base-Base interactions energy: -410.183 where: short stacking energy: -160.455 Base-Backbone interact. energy: 7.920 local terms energy: -209.788938 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -47.036 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: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -744.513103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.513103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.513103 (E_RNA) where: Base-Base interactions energy: -408.907 where: short stacking energy: -154.763 Base-Backbone interact. energy: 1.931 local terms energy: -211.536569 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -46.015 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -735.074028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.074028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.074028 (E_RNA) where: Base-Base interactions energy: -404.533 where: short stacking energy: -153.014 Base-Backbone interact. energy: 1.374 local terms energy: -205.915128 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -41.224 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: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -726.092565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.092565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.092565 (E_RNA) where: Base-Base interactions energy: -398.520 where: short stacking energy: -158.509 Base-Backbone interact. energy: 5.669 local terms energy: -207.241429 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -45.774 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: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -725.778809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.778809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.778809 (E_RNA) where: Base-Base interactions energy: -400.789 where: short stacking energy: -151.991 Base-Backbone interact. energy: 1.996 local terms energy: -200.986254 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -45.280 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: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -725.173195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.173195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.173195 (E_RNA) where: Base-Base interactions energy: -396.498 where: short stacking energy: -150.914 Base-Backbone interact. energy: 2.077 local terms energy: -204.752666 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -32.991 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: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -731.221803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.221803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.221803 (E_RNA) where: Base-Base interactions energy: -410.170 where: short stacking energy: -152.710 Base-Backbone interact. energy: 7.876 local terms energy: -202.927894 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -43.345 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: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -721.409831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.409831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.409831 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -148.794 Base-Backbone interact. energy: 3.479 local terms energy: -199.053530 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -39.876 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: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -714.687802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.687802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.687802 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -148.959 Base-Backbone interact. energy: 8.017 local terms energy: -195.224800 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -40.709 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: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -750.235115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.235115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.235115 (E_RNA) where: Base-Base interactions energy: -412.754 where: short stacking energy: -157.970 Base-Backbone interact. energy: 2.635 local terms energy: -214.115667 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -46.229 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: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -739.016595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.016595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.016595 (E_RNA) where: Base-Base interactions energy: -405.804 where: short stacking energy: -154.764 Base-Backbone interact. energy: 2.091 local terms energy: -209.304394 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -45.128 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: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -745.217772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.217772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.217772 (E_RNA) where: Base-Base interactions energy: -410.729 where: short stacking energy: -158.046 Base-Backbone interact. energy: 4.355 local terms energy: -212.843370 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -46.855 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: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -730.038621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.038621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.038621 (E_RNA) where: Base-Base interactions energy: -393.482 where: short stacking energy: -154.106 Base-Backbone interact. energy: 2.045 local terms energy: -212.602076 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -45.472 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: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -731.779005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.779005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.779005 (E_RNA) where: Base-Base interactions energy: -408.739 where: short stacking energy: -151.925 Base-Backbone interact. energy: 8.625 local terms energy: -205.664973 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -42.057 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: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -723.598944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.598944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.598944 (E_RNA) where: Base-Base interactions energy: -396.324 where: short stacking energy: -156.475 Base-Backbone interact. energy: 2.600 local terms energy: -203.874457 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -32.812 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: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -733.926022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.926022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.926022 (E_RNA) where: Base-Base interactions energy: -410.506 where: short stacking energy: -148.379 Base-Backbone interact. energy: 4.283 local terms energy: -201.703563 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -32.641 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: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -733.801994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.801994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.801994 (E_RNA) where: Base-Base interactions energy: -404.249 where: short stacking energy: -156.323 Base-Backbone interact. energy: 0.698 local terms energy: -204.251329 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -45.062 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: 299 Temperature: 1.300000 Total energy: -721.833602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.833602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.833602 (E_RNA) where: Base-Base interactions energy: -396.978 where: short stacking energy: -150.122 Base-Backbone interact. energy: 1.744 local terms energy: -200.600178 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -31.554 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: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -725.266480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.266480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.266480 (E_RNA) where: Base-Base interactions energy: -400.155 where: short stacking energy: -154.215 Base-Backbone interact. energy: 2.272 local terms energy: -201.383885 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -29.659 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: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -732.845413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.845413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.845413 (E_RNA) where: Base-Base interactions energy: -401.504 where: short stacking energy: -157.072 Base-Backbone interact. energy: 1.706 local terms energy: -207.047813 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -41.421 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: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -748.259917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.259917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.259917 (E_RNA) where: Base-Base interactions energy: -416.495 where: short stacking energy: -165.619 Base-Backbone interact. energy: 2.535 local terms energy: -208.300045 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -32.539 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: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -742.478933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.478933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.478933 (E_RNA) where: Base-Base interactions energy: -411.239 where: short stacking energy: -164.072 Base-Backbone interact. energy: 1.069 local terms energy: -206.308427 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -32.384 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: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -736.428259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.428259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.428259 (E_RNA) where: Base-Base interactions energy: -414.712 where: short stacking energy: -159.521 Base-Backbone interact. energy: 9.949 local terms energy: -205.664711 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -33.498 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: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -728.334752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.334752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.134752 (E_RNA) where: Base-Base interactions energy: -403.660 where: short stacking energy: -158.610 Base-Backbone interact. energy: 2.420 local terms energy: -202.895075 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -730.270565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.270565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.270565 (E_RNA) where: Base-Base interactions energy: -407.290 where: short stacking energy: -154.994 Base-Backbone interact. energy: 7.481 local terms energy: -204.461648 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -39.654 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: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -728.463876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.463876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.463876 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -144.650 Base-Backbone interact. energy: 1.734 local terms energy: -205.715041 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -32.049 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: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -726.378844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.378844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.378844 (E_RNA) where: Base-Base interactions energy: -396.192 where: short stacking energy: -152.349 Base-Backbone interact. energy: 1.992 local terms energy: -206.179445 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -31.841 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: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -719.393336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.393336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.393336 (E_RNA) where: Base-Base interactions energy: -395.263 where: short stacking energy: -144.255 Base-Backbone interact. energy: 1.241 local terms energy: -199.371574 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -44.708 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: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -707.866702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.866702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.866702 (E_RNA) where: Base-Base interactions energy: -390.949 where: short stacking energy: -148.850 Base-Backbone interact. energy: 7.945 local terms energy: -198.862484 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -40.942 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: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -739.101717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.101717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.101717 (E_RNA) where: Base-Base interactions energy: -412.887 where: short stacking energy: -159.025 Base-Backbone interact. energy: 2.488 local terms energy: -202.702212 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -41.773 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: 301 Temperature: 0.950000 Total energy: -741.963064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.963064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.963064 (E_RNA) where: Base-Base interactions energy: -406.843 where: short stacking energy: -158.988 Base-Backbone interact. energy: 2.662 local terms energy: -211.781363 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -32.518 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: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -750.786626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.786626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.786626 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -165.294 Base-Backbone interact. energy: 2.178 local terms energy: -206.986858 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -33.553 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: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -740.305486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.305486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.305486 (E_RNA) where: Base-Base interactions energy: -412.541 where: short stacking energy: -152.961 Base-Backbone interact. energy: 1.867 local terms energy: -203.631681 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -32.429 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: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -736.994785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.994785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.994785 (E_RNA) where: Base-Base interactions energy: -416.701 where: short stacking energy: -162.018 Base-Backbone interact. energy: 7.970 local terms energy: -202.263383 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -45.345 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: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -728.882451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.882451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.882451 (E_RNA) where: Base-Base interactions energy: -400.407 where: short stacking energy: -155.608 Base-Backbone interact. energy: 2.339 local terms energy: -204.814656 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -32.159 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: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -732.089417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.089417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.089417 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -149.849 Base-Backbone interact. energy: 7.688 local terms energy: -203.181530 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -41.000 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: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -723.325198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.325198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.325198 (E_RNA) where: Base-Base interactions energy: -404.173 where: short stacking energy: -157.910 Base-Backbone interact. energy: 8.013 local terms energy: -201.165380 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -27.563 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: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -729.809368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.809368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.809368 (E_RNA) where: Base-Base interactions energy: -398.638 where: short stacking energy: -147.603 Base-Backbone interact. energy: 1.847 local terms energy: -207.017746 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -34.005 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -723.761578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.761578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.761578 (E_RNA) where: Base-Base interactions energy: -404.683 where: short stacking energy: -152.867 Base-Backbone interact. energy: 8.696 local terms energy: -201.774611 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: -126.000 (S_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: -746.092893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.092893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.092893 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -161.806 Base-Backbone interact. energy: 5.824 local terms energy: -214.784557 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -44.858 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: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -741.118038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.118038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.118038 (E_RNA) where: Base-Base interactions energy: -412.800 where: short stacking energy: -153.690 Base-Backbone interact. energy: 1.689 local terms energy: -204.006728 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -32.506 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: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -738.988373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.988373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.988373 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -151.475 Base-Backbone interact. energy: 1.629 local terms energy: -207.854522 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -42.116 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: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -733.781906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.781906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.781906 (E_RNA) where: Base-Base interactions energy: -402.440 where: short stacking energy: -155.005 Base-Backbone interact. energy: 0.330 local terms energy: -205.671330 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -33.475 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: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -725.211608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.211608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.211608 (E_RNA) where: Base-Base interactions energy: -405.368 where: short stacking energy: -149.601 Base-Backbone interact. energy: 2.763 local terms energy: -196.606663 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -43.995 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: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -734.222840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.222840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.022840 (E_RNA) where: Base-Base interactions energy: -409.855 where: short stacking energy: -154.641 Base-Backbone interact. energy: 3.520 local terms energy: -203.687275 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -723.502959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.502959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.502959 (E_RNA) where: Base-Base interactions energy: -401.759 where: short stacking energy: -151.315 Base-Backbone interact. energy: 7.973 local terms energy: -203.717151 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -31.936 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: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -725.480964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.480964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.480964 (E_RNA) where: Base-Base interactions energy: -406.514 where: short stacking energy: -155.781 Base-Backbone interact. energy: 7.959 local terms energy: -200.925925 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -46.058 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: 302 Temperature: 1.300000 Total energy: -726.847025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.847025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.847025 (E_RNA) where: Base-Base interactions energy: -403.781 where: short stacking energy: -154.031 Base-Backbone interact. energy: 6.649 local terms energy: -203.715062 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -32.036 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: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -723.937033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.937033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.937033 (E_RNA) where: Base-Base interactions energy: -400.642 where: short stacking energy: -153.234 Base-Backbone interact. energy: 1.841 local terms energy: -199.135572 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -33.918 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: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -743.868761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.868761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.868761 (E_RNA) where: Base-Base interactions energy: -415.493 where: short stacking energy: -162.234 Base-Backbone interact. energy: 7.754 local terms energy: -210.129314 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -33.079 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: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -746.348485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.348485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.348485 (E_RNA) where: Base-Base interactions energy: -412.669 where: short stacking energy: -161.194 Base-Backbone interact. energy: 1.928 local terms energy: -209.607448 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -45.309 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: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -748.335785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.335785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.335785 (E_RNA) where: Base-Base interactions energy: -421.601 where: short stacking energy: -157.823 Base-Backbone interact. energy: 3.561 local terms energy: -204.296005 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -29.978 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: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -734.729270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.729270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.729270 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -151.332 Base-Backbone interact. energy: 1.261 local terms energy: -200.544085 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -32.568 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: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -729.613118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.613118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.613118 (E_RNA) where: Base-Base interactions energy: -406.173 where: short stacking energy: -156.731 Base-Backbone interact. energy: 5.062 local terms energy: -202.501892 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -45.178 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: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -722.749353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.749353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.749353 (E_RNA) where: Base-Base interactions energy: -397.120 where: short stacking energy: -157.230 Base-Backbone interact. energy: 8.143 local terms energy: -207.771721 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -32.046 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: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -720.527505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.527505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.527505 (E_RNA) where: Base-Base interactions energy: -395.765 where: short stacking energy: -152.243 Base-Backbone interact. energy: 1.815 local terms energy: -200.577153 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -30.154 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: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -737.932406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.932406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.932406 (E_RNA) where: Base-Base interactions energy: -411.646 where: short stacking energy: -153.721 Base-Backbone interact. energy: 2.068 local terms energy: -202.354040 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -40.424 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: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -723.035192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.035192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.035192 (E_RNA) where: Base-Base interactions energy: -400.139 where: short stacking energy: -157.347 Base-Backbone interact. energy: 7.777 local terms energy: -204.673194 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -45.563 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: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -725.830473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.830473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.630473 (E_RNA) where: Base-Base interactions energy: -406.603 where: short stacking energy: -159.945 Base-Backbone interact. energy: 2.033 local terms energy: -197.059923 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -747.631520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.631520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.631520 (E_RNA) where: Base-Base interactions energy: -415.790 where: short stacking energy: -159.564 Base-Backbone interact. energy: 2.252 local terms energy: -208.093769 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -31.651 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: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -745.090148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.090148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.090148 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -161.975 Base-Backbone interact. energy: 7.618 local terms energy: -210.276943 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -45.208 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: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -734.847373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.847373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.847373 (E_RNA) where: Base-Base interactions energy: -401.014 where: short stacking energy: -159.376 Base-Backbone interact. energy: 2.210 local terms energy: -210.043979 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -45.515 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: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -735.347765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.347765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.347765 (E_RNA) where: Base-Base interactions energy: -408.121 where: short stacking energy: -152.543 Base-Backbone interact. energy: 1.787 local terms energy: -203.014229 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -40.386 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: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -730.491257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.491257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.491257 (E_RNA) where: Base-Base interactions energy: -398.161 where: short stacking energy: -155.945 Base-Backbone interact. energy: 1.078 local terms energy: -207.407719 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -32.663 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: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -733.077917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.077917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.077917 (E_RNA) where: Base-Base interactions energy: -399.763 where: short stacking energy: -159.987 Base-Backbone interact. energy: 1.725 local terms energy: -209.040406 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -44.704 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: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -720.170394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.170394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.170394 (E_RNA) where: Base-Base interactions energy: -393.523 where: short stacking energy: -151.614 Base-Backbone interact. energy: 2.004 local terms energy: -202.651708 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -38.946 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: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -727.122318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.122318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.122318 (E_RNA) where: Base-Base interactions energy: -397.518 where: short stacking energy: -154.251 Base-Backbone interact. energy: 2.532 local terms energy: -206.136770 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -32.836 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: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -732.437664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.437664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.437664 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -161.385 Base-Backbone interact. energy: 6.999 local terms energy: -206.894947 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -32.924 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: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -710.883623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.883623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.883623 (E_RNA) where: Base-Base interactions energy: -382.044 where: short stacking energy: -147.803 Base-Backbone interact. energy: 1.953 local terms energy: -204.792945 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -33.068 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: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -741.322376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.322376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.322376 (E_RNA) where: Base-Base interactions energy: -412.699 where: short stacking energy: -159.164 Base-Backbone interact. energy: 1.834 local terms energy: -204.457375 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -44.671 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: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -740.683497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.683497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.683497 (E_RNA) where: Base-Base interactions energy: -407.988 where: short stacking energy: -156.807 Base-Backbone interact. energy: 3.516 local terms energy: -210.211257 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -43.869 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: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -730.506943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.506943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.506943 (E_RNA) where: Base-Base interactions energy: -403.125 where: short stacking energy: -153.440 Base-Backbone interact. energy: 2.380 local terms energy: -203.761796 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -46.119 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: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -734.122338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.122338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.922338 (E_RNA) where: Base-Base interactions energy: -405.544 where: short stacking energy: -158.142 Base-Backbone interact. energy: 2.156 local terms energy: -206.534974 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -43.260 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: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -734.145436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.145436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.145436 (E_RNA) where: Base-Base interactions energy: -405.223 where: short stacking energy: -158.170 Base-Backbone interact. energy: 3.080 local terms energy: -206.002766 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -43.890 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: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -717.947733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.947733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.947733 (E_RNA) where: Base-Base interactions energy: -398.000 where: short stacking energy: -151.277 Base-Backbone interact. energy: 2.701 local terms energy: -196.648630 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -41.180 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: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -723.708447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.708447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.708447 (E_RNA) where: Base-Base interactions energy: -394.875 where: short stacking energy: -150.624 Base-Backbone interact. energy: 2.899 local terms energy: -205.732069 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -33.241 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: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -724.665746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.665746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.465746 (E_RNA) where: Base-Base interactions energy: -399.634 where: short stacking energy: -157.909 Base-Backbone interact. energy: 5.104 local terms energy: -205.935443 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -719.435379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.435379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.435379 (E_RNA) where: Base-Base interactions energy: -390.844 where: short stacking energy: -152.074 Base-Backbone interact. energy: 1.177 local terms energy: -203.768627 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -32.112 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: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -719.432149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.432149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.432149 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -150.270 Base-Backbone interact. energy: 1.403 local terms energy: -201.261209 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -40.262 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: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -743.187782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.187782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.187782 (E_RNA) where: Base-Base interactions energy: -409.350 where: short stacking energy: -157.047 Base-Backbone interact. energy: 1.666 local terms energy: -209.503369 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -45.310 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: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -754.280847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.280847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.280847 (E_RNA) where: Base-Base interactions energy: -424.705 where: short stacking energy: -160.351 Base-Backbone interact. energy: 2.791 local terms energy: -206.366448 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -45.765 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: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -738.958542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.958542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.958542 (E_RNA) where: Base-Base interactions energy: -406.760 where: short stacking energy: -160.387 Base-Backbone interact. energy: 8.007 local terms energy: -214.205599 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -45.318 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: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -738.264730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.264730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.264730 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -156.989 Base-Backbone interact. energy: 1.730 local terms energy: -197.785323 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -42.469 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: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -727.992966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.992966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.992966 (E_RNA) where: Base-Base interactions energy: -397.757 where: short stacking energy: -157.966 Base-Backbone interact. energy: 2.470 local terms energy: -206.706282 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -31.307 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: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -730.802058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.802058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.802058 (E_RNA) where: Base-Base interactions energy: -404.704 where: short stacking energy: -160.886 Base-Backbone interact. energy: 1.879 local terms energy: -201.976887 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -31.845 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: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -724.293629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.293629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.293629 (E_RNA) where: Base-Base interactions energy: -394.711 where: short stacking energy: -149.395 Base-Backbone interact. energy: 3.564 local terms energy: -207.146413 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -40.130 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: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -727.755958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.755958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.755958 (E_RNA) where: Base-Base interactions energy: -404.573 where: short stacking energy: -147.727 Base-Backbone interact. energy: 2.629 local terms energy: -199.811126 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -43.962 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: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -723.243015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.243015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.243015 (E_RNA) where: Base-Base interactions energy: -398.119 where: short stacking energy: -154.009 Base-Backbone interact. energy: 1.553 local terms energy: -200.677217 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -27.856 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: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -727.151416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.151416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.151416 (E_RNA) where: Base-Base interactions energy: -403.025 where: short stacking energy: -149.046 Base-Backbone interact. energy: 1.250 local terms energy: -199.375868 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -41.018 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: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -747.952601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.952601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.952601 (E_RNA) where: Base-Base interactions energy: -416.298 where: short stacking energy: -151.489 Base-Backbone interact. energy: 2.025 local terms energy: -207.679179 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -29.907 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: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -738.251385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.251385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.251385 (E_RNA) where: Base-Base interactions energy: -413.657 where: short stacking energy: -164.206 Base-Backbone interact. energy: 7.861 local terms energy: -206.455256 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -32.131 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: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -743.930810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.930810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.930810 (E_RNA) where: Base-Base interactions energy: -411.258 where: short stacking energy: -158.125 Base-Backbone interact. energy: 1.791 local terms energy: -208.463582 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -32.550 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: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -743.522822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.522822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.522822 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -158.091 Base-Backbone interact. energy: 4.240 local terms energy: -200.814812 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -30.000 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: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -723.602963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.602963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.602963 (E_RNA) where: Base-Base interactions energy: -398.981 where: short stacking energy: -150.581 Base-Backbone interact. energy: 1.451 local terms energy: -200.072946 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -42.008 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: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -724.850737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.850737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.850737 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -156.506 Base-Backbone interact. energy: 2.749 local terms energy: -194.183059 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -26.869 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: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -737.000963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.000963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.000963 (E_RNA) where: Base-Base interactions energy: -405.740 where: short stacking energy: -145.836 Base-Backbone interact. energy: 1.821 local terms energy: -207.082052 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -44.525 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: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -718.278463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.278463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.278463 (E_RNA) where: Base-Base interactions energy: -387.667 where: short stacking energy: -151.978 Base-Backbone interact. energy: 0.146 local terms energy: -204.757301 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -35.184 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: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -719.174762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.174762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.174762 (E_RNA) where: Base-Base interactions energy: -395.717 where: short stacking energy: -151.346 Base-Backbone interact. energy: 3.240 local terms energy: -200.697838 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -45.069 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: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -712.653929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.653929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.653929 (E_RNA) where: Base-Base interactions energy: -392.779 where: short stacking energy: -151.288 Base-Backbone interact. energy: 1.396 local terms energy: -195.271463 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -37.225 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: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -748.784708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.784708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.784708 (E_RNA) where: Base-Base interactions energy: -425.173 where: short stacking energy: -158.616 Base-Backbone interact. energy: 8.590 local terms energy: -206.201967 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -30.034 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: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -739.700240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.700240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.700240 (E_RNA) where: Base-Base interactions energy: -416.805 where: short stacking energy: -155.858 Base-Backbone interact. energy: 7.773 local terms energy: -204.668193 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -41.662 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: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -748.257942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.257942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.257942 (E_RNA) where: Base-Base interactions energy: -419.033 where: short stacking energy: -164.837 Base-Backbone interact. energy: 2.645 local terms energy: -205.869670 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -44.944 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: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -736.917614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.917614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.917614 (E_RNA) where: Base-Base interactions energy: -403.914 where: short stacking energy: -153.282 Base-Backbone interact. energy: 1.635 local terms energy: -208.639172 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -32.876 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: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -732.906008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.906008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.906008 (E_RNA) where: Base-Base interactions energy: -401.079 where: short stacking energy: -152.583 Base-Backbone interact. energy: 1.988 local terms energy: -207.814815 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -33.377 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: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -715.459783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.459783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.459783 (E_RNA) where: Base-Base interactions energy: -396.700 where: short stacking energy: -152.756 Base-Backbone interact. energy: 5.060 local terms energy: -197.819644 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -38.902 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -722.148397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.148397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.148397 (E_RNA) where: Base-Base interactions energy: -396.304 where: short stacking energy: -155.623 Base-Backbone interact. energy: 2.995 local terms energy: -202.838826 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -42.726 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: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -734.653854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.653854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.653854 (E_RNA) where: Base-Base interactions energy: -411.081 where: short stacking energy: -150.059 Base-Backbone interact. energy: 1.749 local terms energy: -199.322314 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -28.936 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -721.720058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.720058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.720058 (E_RNA) where: Base-Base interactions energy: -396.706 where: short stacking energy: -153.435 Base-Backbone interact. energy: 1.941 local terms energy: -200.954864 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -31.443 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: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -717.486694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.486694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.486694 (E_RNA) where: Base-Base interactions energy: -394.996 where: short stacking energy: -144.709 Base-Backbone interact. energy: 1.761 local terms energy: -198.251805 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -27.379 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: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -743.776912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.776912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.776912 (E_RNA) where: Base-Base interactions energy: -416.690 where: short stacking energy: -162.576 Base-Backbone interact. energy: 7.851 local terms energy: -208.937450 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -44.735 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: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -741.105808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.105808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.105808 (E_RNA) where: Base-Base interactions energy: -411.180 where: short stacking energy: -161.420 Base-Backbone interact. energy: 1.866 local terms energy: -205.792362 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -32.421 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: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -726.961487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.961487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.961487 (E_RNA) where: Base-Base interactions energy: -403.365 where: short stacking energy: -150.781 Base-Backbone interact. energy: 8.226 local terms energy: -205.821725 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -40.499 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: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -742.133027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.133027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.133027 (E_RNA) where: Base-Base interactions energy: -411.112 where: short stacking energy: -158.678 Base-Backbone interact. energy: 2.629 local terms energy: -207.650399 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -45.171 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: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -738.037125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.037125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.037125 (E_RNA) where: Base-Base interactions energy: -402.993 where: short stacking energy: -164.226 Base-Backbone interact. energy: 2.266 local terms energy: -211.310221 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -32.201 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: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -737.874093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.874093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.874093 (E_RNA) where: Base-Base interactions energy: -415.961 where: short stacking energy: -157.255 Base-Backbone interact. energy: 2.102 local terms energy: -198.015663 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -44.856 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: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -726.703809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.703809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.703809 (E_RNA) where: Base-Base interactions energy: -400.585 where: short stacking energy: -156.723 Base-Backbone interact. energy: 0.847 local terms energy: -200.965591 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -41.805 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: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -729.298650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.298650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.298650 (E_RNA) where: Base-Base interactions energy: -398.779 where: short stacking energy: -155.599 Base-Backbone interact. energy: 3.328 local terms energy: -207.848225 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -40.577 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -721.913651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.913651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.913651 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -154.947 Base-Backbone interact. energy: 1.702 local terms energy: -201.535048 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -45.956 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -731.691502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.691502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.691502 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -156.634 Base-Backbone interact. energy: 1.927 local terms energy: -201.598031 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -45.355 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: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -748.220438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.220438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.220438 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -154.271 Base-Backbone interact. energy: 2.659 local terms energy: -207.320108 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -33.778 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: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -741.964793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.964793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.964793 (E_RNA) where: Base-Base interactions energy: -410.852 where: short stacking energy: -158.377 Base-Backbone interact. energy: 1.493 local terms energy: -206.605589 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -45.154 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: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -743.585855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.585855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.585855 (E_RNA) where: Base-Base interactions energy: -422.496 where: short stacking energy: -153.761 Base-Backbone interact. energy: 7.441 local terms energy: -202.530728 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -40.997 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: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -726.318629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.318629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.318629 (E_RNA) where: Base-Base interactions energy: -397.881 where: short stacking energy: -158.695 Base-Backbone interact. energy: 1.991 local terms energy: -204.429122 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -30.113 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: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -738.104028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.104028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.104028 (E_RNA) where: Base-Base interactions energy: -405.953 where: short stacking energy: -148.666 Base-Backbone interact. energy: 2.923 local terms energy: -209.073120 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -33.715 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: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -741.807373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.807373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.807373 (E_RNA) where: Base-Base interactions energy: -411.123 where: short stacking energy: -149.231 Base-Backbone interact. energy: 2.783 local terms energy: -207.468022 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -32.939 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: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -719.610288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.610288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.610288 (E_RNA) where: Base-Base interactions energy: -389.163 where: short stacking energy: -148.365 Base-Backbone interact. energy: 1.971 local terms energy: -206.418079 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -32.109 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -721.776307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.776307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.776307 (E_RNA) where: Base-Base interactions energy: -398.310 where: short stacking energy: -154.498 Base-Backbone interact. energy: 2.010 local terms energy: -199.475708 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -42.210 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -717.230666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.230666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.230666 (E_RNA) where: Base-Base interactions energy: -395.489 where: short stacking energy: -155.841 Base-Backbone interact. energy: 3.593 local terms energy: -199.334510 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -26.409 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -730.335203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.335203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.335203 (E_RNA) where: Base-Base interactions energy: -402.899 where: short stacking energy: -146.587 Base-Backbone interact. energy: 2.917 local terms energy: -204.353130 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -32.445 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: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -745.838910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.838910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.838910 (E_RNA) where: Base-Base interactions energy: -413.253 where: short stacking energy: -161.098 Base-Backbone interact. energy: 2.364 local terms energy: -208.949098 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -34.844 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: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -741.459517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.459517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.459517 (E_RNA) where: Base-Base interactions energy: -416.362 where: short stacking energy: -153.134 Base-Backbone interact. energy: 9.576 local terms energy: -208.673309 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -33.192 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: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -740.473602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.473602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.273602 (E_RNA) where: Base-Base interactions energy: -411.099 where: short stacking energy: -158.953 Base-Backbone interact. energy: 1.712 local terms energy: -206.886114 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -740.284632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.284632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.284632 (E_RNA) where: Base-Base interactions energy: -409.439 where: short stacking energy: -156.601 Base-Backbone interact. energy: 2.533 local terms energy: -207.379210 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -32.672 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: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -726.472818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.472818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.472818 (E_RNA) where: Base-Base interactions energy: -403.594 where: short stacking energy: -157.212 Base-Backbone interact. energy: 2.311 local terms energy: -199.189074 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -41.633 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: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -723.797694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.797694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.797694 (E_RNA) where: Base-Base interactions energy: -394.135 where: short stacking energy: -156.953 Base-Backbone interact. energy: 1.493 local terms energy: -205.155077 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -43.406 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: 311 Temperature: 1.200000 Total energy: -742.825256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.825256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.825256 (E_RNA) where: Base-Base interactions energy: -416.156 where: short stacking energy: -152.980 Base-Backbone interact. energy: 2.683 local terms energy: -203.352928 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -28.442 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: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -723.270673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.270673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.270673 (E_RNA) where: Base-Base interactions energy: -392.114 where: short stacking energy: -154.946 Base-Backbone interact. energy: 2.602 local terms energy: -207.758426 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -40.577 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -714.600355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.600355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.600355 (E_RNA) where: Base-Base interactions energy: -398.534 where: short stacking energy: -146.997 Base-Backbone interact. energy: 3.819 local terms energy: -193.885370 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -38.515 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -724.917832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.917832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917832 (E_RNA) where: Base-Base interactions energy: -395.030 where: short stacking energy: -153.529 Base-Backbone interact. energy: 3.759 local terms energy: -207.645932 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -45.021 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: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -741.355951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.355951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.355951 (E_RNA) where: Base-Base interactions energy: -414.339 where: short stacking energy: -156.102 Base-Backbone interact. energy: 8.175 local terms energy: -209.191865 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -33.427 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: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -747.449361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.449361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.449361 (E_RNA) where: Base-Base interactions energy: -419.513 where: short stacking energy: -164.210 Base-Backbone interact. energy: 1.868 local terms energy: -203.804684 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -754.174212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.174212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.174212 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -160.290 Base-Backbone interact. energy: 3.787 local terms energy: -205.561162 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -31.645 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: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -739.197788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.197788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.197788 (E_RNA) where: Base-Base interactions energy: -403.814 where: short stacking energy: -156.567 Base-Backbone interact. energy: 2.208 local terms energy: -211.592244 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -46.347 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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -722.018959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.018959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.018959 (E_RNA) where: Base-Base interactions energy: -394.456 where: short stacking energy: -150.085 Base-Backbone interact. energy: 1.718 local terms energy: -203.281681 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -31.851 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: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -737.680192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.680192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.680192 (E_RNA) where: Base-Base interactions energy: -406.095 where: short stacking energy: -155.598 Base-Backbone interact. energy: 2.225 local terms energy: -207.809922 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -32.447 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: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -724.716341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.716341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.716341 (E_RNA) where: Base-Base interactions energy: -399.949 where: short stacking energy: -160.486 Base-Backbone interact. energy: 1.319 local terms energy: -200.086736 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -45.454 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: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -739.714439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.714439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.714439 (E_RNA) where: Base-Base interactions energy: -412.290 where: short stacking energy: -163.842 Base-Backbone interact. energy: 2.539 local terms energy: -203.962732 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -44.672 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -717.287397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.287397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.287397 (E_RNA) where: Base-Base interactions energy: -394.402 where: short stacking energy: -155.467 Base-Backbone interact. energy: 1.100 local terms energy: -197.985018 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -29.754 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: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -710.447962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.447962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.447962 (E_RNA) where: Base-Base interactions energy: -388.003 where: short stacking energy: -145.482 Base-Backbone interact. energy: 2.226 local terms energy: -198.670716 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -40.018 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: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -747.086909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.086909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.086909 (E_RNA) where: Base-Base interactions energy: -421.091 where: short stacking energy: -150.724 Base-Backbone interact. energy: 8.675 local terms energy: -208.670968 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -44.956 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: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -754.451265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.451265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.451265 (E_RNA) where: Base-Base interactions energy: -423.323 where: short stacking energy: -158.902 Base-Backbone interact. energy: 2.813 local terms energy: -207.941753 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -29.414 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: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -730.955900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.955900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.955900 (E_RNA) where: Base-Base interactions energy: -405.673 where: short stacking energy: -153.751 Base-Backbone interact. energy: 2.735 local terms energy: -202.018287 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -30.625 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: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -735.808368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.808368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.808368 (E_RNA) where: Base-Base interactions energy: -405.370 where: short stacking energy: -166.365 Base-Backbone interact. energy: 2.916 local terms energy: -207.355127 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -46.733 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: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -722.061824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.061824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061824 (E_RNA) where: Base-Base interactions energy: -402.600 where: short stacking energy: -156.419 Base-Backbone interact. energy: 7.905 local terms energy: -201.367012 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -42.049 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: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -728.094718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.094718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.894718 (E_RNA) where: Base-Base interactions energy: -398.703 where: short stacking energy: -156.320 Base-Backbone interact. energy: 1.364 local terms energy: -206.555893 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -738.627946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.627946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.627946 (E_RNA) where: Base-Base interactions energy: -410.639 where: short stacking energy: -158.535 Base-Backbone interact. energy: 4.500 local terms energy: -206.488853 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -32.308 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: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -723.711903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.711903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.711903 (E_RNA) where: Base-Base interactions energy: -394.204 where: short stacking energy: -153.674 Base-Backbone interact. energy: 1.716 local terms energy: -205.223343 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -43.096 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: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -725.775911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.775911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.775911 (E_RNA) where: Base-Base interactions energy: -401.893 where: short stacking energy: -156.136 Base-Backbone interact. energy: 2.367 local terms energy: -200.250737 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -28.015 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: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -715.502893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.502893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.502893 (E_RNA) where: Base-Base interactions energy: -393.723 where: short stacking energy: -156.537 Base-Backbone interact. energy: 1.673 local terms energy: -197.453025 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -30.213 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: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -752.483041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.483041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.483041 (E_RNA) where: Base-Base interactions energy: -420.220 where: short stacking energy: -155.777 Base-Backbone interact. energy: 4.426 local terms energy: -210.688483 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -44.369 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: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -744.214492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.214492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.214492 (E_RNA) where: Base-Base interactions energy: -415.217 where: short stacking energy: -153.923 Base-Backbone interact. energy: 7.693 local terms energy: -210.691403 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -32.070 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: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -736.996775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.996775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.996775 (E_RNA) where: Base-Base interactions energy: -407.453 where: short stacking energy: -159.575 Base-Backbone interact. energy: 3.291 local terms energy: -206.834716 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -45.742 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: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -738.623829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.623829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.623829 (E_RNA) where: Base-Base interactions energy: -410.953 where: short stacking energy: -160.615 Base-Backbone interact. energy: 1.838 local terms energy: -203.509031 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -44.444 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: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -726.053839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.053839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.053839 (E_RNA) where: Base-Base interactions energy: -406.577 where: short stacking energy: -151.439 Base-Backbone interact. energy: 7.818 local terms energy: -201.294741 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -44.090 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: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -717.663229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.663229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.663229 (E_RNA) where: Base-Base interactions energy: -391.042 where: short stacking energy: -155.689 Base-Backbone interact. energy: 6.918 local terms energy: -207.539100 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -40.444 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: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -720.868544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.868544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.868544 (E_RNA) where: Base-Base interactions energy: -395.089 where: short stacking energy: -152.466 Base-Backbone interact. energy: 2.003 local terms energy: -201.782808 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -43.928 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: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -731.112365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.112365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.112365 (E_RNA) where: Base-Base interactions energy: -410.177 where: short stacking energy: -162.894 Base-Backbone interact. energy: 2.935 local terms energy: -197.869968 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -34.272 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: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -712.368774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.368774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.368774 (E_RNA) where: Base-Base interactions energy: -388.656 where: short stacking energy: -147.782 Base-Backbone interact. energy: 2.342 local terms energy: -200.054430 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -37.614 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: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -717.035811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.035811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.035811 (E_RNA) where: Base-Base interactions energy: -394.816 where: short stacking energy: -152.891 Base-Backbone interact. energy: 5.318 local terms energy: -201.537838 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -41.241 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: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -752.199574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.199574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.199574 (E_RNA) where: Base-Base interactions energy: -422.756 where: short stacking energy: -157.628 Base-Backbone interact. energy: 2.744 local terms energy: -206.188348 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -45.763 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: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -743.130554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.130554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.130554 (E_RNA) where: Base-Base interactions energy: -415.262 where: short stacking energy: -159.821 Base-Backbone interact. energy: 2.445 local terms energy: -204.313412 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -30.480 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: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -742.671421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.671421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.671421 (E_RNA) where: Base-Base interactions energy: -421.716 where: short stacking energy: -155.135 Base-Backbone interact. energy: 10.076 local terms energy: -205.031323 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -31.310 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: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -741.703067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.703067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.703067 (E_RNA) where: Base-Base interactions energy: -413.503 where: short stacking energy: -159.038 Base-Backbone interact. energy: 4.479 local terms energy: -206.679197 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -44.113 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: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -730.731182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.731182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.731182 (E_RNA) where: Base-Base interactions energy: -409.540 where: short stacking energy: -154.528 Base-Backbone interact. energy: 3.902 local terms energy: -199.092558 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -31.109 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: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -728.595073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.595073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.595073 (E_RNA) where: Base-Base interactions energy: -397.396 where: short stacking energy: -157.773 Base-Backbone interact. energy: 1.953 local terms energy: -207.151913 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -34.658 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: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -717.128433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.128433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.128433 (E_RNA) where: Base-Base interactions energy: -398.678 where: short stacking energy: -157.409 Base-Backbone interact. energy: 7.866 local terms energy: -200.315988 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -39.920 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: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -723.248757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.248757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.248757 (E_RNA) where: Base-Base interactions energy: -395.905 where: short stacking energy: -154.946 Base-Backbone interact. energy: 1.955 local terms energy: -203.299303 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -43.471 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: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -707.500621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.500621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.500621 (E_RNA) where: Base-Base interactions energy: -384.739 where: short stacking energy: -139.876 Base-Backbone interact. energy: 0.960 local terms energy: -197.720946 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -39.247 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: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -720.096964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.096964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.096964 (E_RNA) where: Base-Base interactions energy: -393.299 where: short stacking energy: -155.312 Base-Backbone interact. energy: 1.774 local terms energy: -202.571386 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -33.217 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: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -749.183692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.183692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.183692 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -163.739 Base-Backbone interact. energy: 2.185 local terms energy: -207.881873 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -44.836 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: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -736.817570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.817570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.817570 (E_RNA) where: Base-Base interactions energy: -405.402 where: short stacking energy: -156.081 Base-Backbone interact. energy: 2.368 local terms energy: -207.783687 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -34.458 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: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -741.952209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.952209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.952209 (E_RNA) where: Base-Base interactions energy: -412.309 where: short stacking energy: -156.450 Base-Backbone interact. energy: 1.953 local terms energy: -205.596178 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -29.466 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: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -743.693568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.693568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.693568 (E_RNA) where: Base-Base interactions energy: -415.994 where: short stacking energy: -157.229 Base-Backbone interact. energy: 7.890 local terms energy: -209.588928 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -35.800 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: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -727.516957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.516957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.516957 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -156.791 Base-Backbone interact. energy: 2.977 local terms energy: -204.112272 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -28.280 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: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -733.127945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.127945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.127945 (E_RNA) where: Base-Base interactions energy: -414.150 where: short stacking energy: -151.179 Base-Backbone interact. energy: 4.615 local terms energy: -197.593275 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -28.610 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: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -725.211958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.211958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.211958 (E_RNA) where: Base-Base interactions energy: -394.845 where: short stacking energy: -147.565 Base-Backbone interact. energy: 3.235 local terms energy: -207.601506 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -32.717 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: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -726.994754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.994754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.994754 (E_RNA) where: Base-Base interactions energy: -396.285 where: short stacking energy: -157.705 Base-Backbone interact. energy: 1.225 local terms energy: -205.934734 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -32.002 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: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -720.835175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.835175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.835175 (E_RNA) where: Base-Base interactions energy: -393.544 where: short stacking energy: -149.862 Base-Backbone interact. energy: 1.786 local terms energy: -203.076716 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -34.321 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: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -713.359389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.359389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.359389 (E_RNA) where: Base-Base interactions energy: -392.168 where: short stacking energy: -146.806 Base-Backbone interact. energy: 2.625 local terms energy: -197.816528 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -29.836 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: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -750.495808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.495808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.495808 (E_RNA) where: Base-Base interactions energy: -423.919 where: short stacking energy: -158.555 Base-Backbone interact. energy: 4.570 local terms energy: -205.146725 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -44.744 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: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -747.290336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.290336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.290336 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -163.514 Base-Backbone interact. energy: 2.675 local terms energy: -208.000093 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -30.681 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: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -739.832921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.832921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.832921 (E_RNA) where: Base-Base interactions energy: -407.643 where: short stacking energy: -158.366 Base-Backbone interact. energy: 1.984 local terms energy: -208.173643 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -45.958 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: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -729.447556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.447556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.447556 (E_RNA) where: Base-Base interactions energy: -402.011 where: short stacking energy: -159.908 Base-Backbone interact. energy: 8.129 local terms energy: -209.565614 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -33.504 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: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -739.144796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.144796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.144796 (E_RNA) where: Base-Base interactions energy: -402.428 where: short stacking energy: -155.381 Base-Backbone interact. energy: 2.014 local terms energy: -212.731121 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -32.976 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: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -728.981994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.981994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.981994 (E_RNA) where: Base-Base interactions energy: -404.158 where: short stacking energy: -160.845 Base-Backbone interact. energy: 2.011 local terms energy: -200.835493 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -42.317 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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -747.222776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.222776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.222776 (E_RNA) where: Base-Base interactions energy: -424.956 where: short stacking energy: -150.382 Base-Backbone interact. energy: 2.804 local terms energy: -199.070005 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -41.644 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: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -727.542951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.542951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.542951 (E_RNA) where: Base-Base interactions energy: -401.597 where: short stacking energy: -156.479 Base-Backbone interact. energy: 1.105 local terms energy: -201.050156 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -45.186 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: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -717.279068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.279068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.279068 (E_RNA) where: Base-Base interactions energy: -393.753 where: short stacking energy: -153.007 Base-Backbone interact. energy: 3.977 local terms energy: -201.503109 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -45.202 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: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -707.324465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.324465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.324465 (E_RNA) where: Base-Base interactions energy: -381.330 where: short stacking energy: -147.502 Base-Backbone interact. energy: 4.231 local terms energy: -204.225220 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -31.306 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: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -746.174680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.174680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.174680 (E_RNA) where: Base-Base interactions energy: -417.760 where: short stacking energy: -157.603 Base-Backbone interact. energy: 2.493 local terms energy: -204.906884 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -33.867 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: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -738.057762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.057762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.057762 (E_RNA) where: Base-Base interactions energy: -405.913 where: short stacking energy: -161.610 Base-Backbone interact. energy: 1.825 local terms energy: -207.970502 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -45.838 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: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -734.953310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.953310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.953310 (E_RNA) where: Base-Base interactions energy: -407.709 where: short stacking energy: -154.760 Base-Backbone interact. energy: 3.751 local terms energy: -204.995396 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -44.680 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: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -722.212557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.212557 (E_RNA) where: Base-Base interactions energy: -398.857 where: short stacking energy: -153.450 Base-Backbone interact. energy: 6.078 local terms energy: -203.433467 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -32.111 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: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -733.303723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.303723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.303723 (E_RNA) where: Base-Base interactions energy: -402.333 where: short stacking energy: -147.919 Base-Backbone interact. energy: 2.176 local terms energy: -207.146745 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -45.010 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: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -734.528502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.528502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.528502 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -155.375 Base-Backbone interact. energy: 5.015 local terms energy: -202.411704 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -28.392 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: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -724.298299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.298299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.298299 (E_RNA) where: Base-Base interactions energy: -402.653 where: short stacking energy: -153.412 Base-Backbone interact. energy: 9.740 local terms energy: -205.385380 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -32.348 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: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -729.312063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.312063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.312063 (E_RNA) where: Base-Base interactions energy: -409.363 where: short stacking energy: -150.425 Base-Backbone interact. energy: 6.596 local terms energy: -200.544450 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -41.569 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: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -723.262342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.262342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.262342 (E_RNA) where: Base-Base interactions energy: -394.901 where: short stacking energy: -152.914 Base-Backbone interact. energy: 3.587 local terms energy: -205.949113 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -45.640 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: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -712.528032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.528032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.528032 (E_RNA) where: Base-Base interactions energy: -392.725 where: short stacking energy: -142.129 Base-Backbone interact. energy: 7.883 local terms energy: -201.686672 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -38.044 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: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -757.034322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.034322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.034322 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -160.523 Base-Backbone interact. energy: 3.062 local terms energy: -205.139912 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -30.133 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: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -742.937795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.937795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.937795 (E_RNA) where: Base-Base interactions energy: -412.598 where: short stacking energy: -158.003 Base-Backbone interact. energy: 3.247 local terms energy: -207.585956 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -31.063 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: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -739.638077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.638077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.638077 (E_RNA) where: Base-Base interactions energy: -403.347 where: short stacking energy: -156.480 Base-Backbone interact. energy: 1.847 local terms energy: -212.138032 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -45.423 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: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -733.125466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.125466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.125466 (E_RNA) where: Base-Base interactions energy: -405.683 where: short stacking energy: -152.506 Base-Backbone interact. energy: 2.501 local terms energy: -203.943395 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -43.978 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: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -728.317703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.317703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.317703 (E_RNA) where: Base-Base interactions energy: -413.804 where: short stacking energy: -156.623 Base-Backbone interact. energy: 7.841 local terms energy: -196.354269 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -31.163 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: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -728.351540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.351540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.351540 (E_RNA) where: Base-Base interactions energy: -402.236 where: short stacking energy: -150.111 Base-Backbone interact. energy: 7.809 local terms energy: -207.924890 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -44.324 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: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -733.483141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.483141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.483141 (E_RNA) where: Base-Base interactions energy: -405.561 where: short stacking energy: -161.008 Base-Backbone interact. energy: 4.572 local terms energy: -206.494004 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -46.139 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: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -727.077546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.077546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.077546 (E_RNA) where: Base-Base interactions energy: -399.674 where: short stacking energy: -153.338 Base-Backbone interact. energy: 6.301 local terms energy: -207.705242 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -33.764 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: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -721.598039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.598039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.598039 (E_RNA) where: Base-Base interactions energy: -402.780 where: short stacking energy: -159.549 Base-Backbone interact. energy: 2.807 local terms energy: -195.624337 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -43.229 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -718.313032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.313032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.313032 (E_RNA) where: Base-Base interactions energy: -390.318 where: short stacking energy: -150.477 Base-Backbone interact. energy: 3.001 local terms energy: -204.995800 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -41.384 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: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -747.324324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.324324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.324324 (E_RNA) where: Base-Base interactions energy: -414.419 where: short stacking energy: -162.851 Base-Backbone interact. energy: 1.995 local terms energy: -208.899982 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -44.752 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: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -752.341684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.341684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.341684 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -155.196 Base-Backbone interact. energy: 4.155 local terms energy: -205.924657 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -30.527 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: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -735.159018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.159018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.159018 (E_RNA) where: Base-Base interactions energy: -405.930 where: short stacking energy: -159.686 Base-Backbone interact. energy: 6.925 local terms energy: -210.153487 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -32.483 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: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -734.664356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.664356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.664356 (E_RNA) where: Base-Base interactions energy: -405.426 where: short stacking energy: -149.527 Base-Backbone interact. energy: 1.844 local terms energy: -205.082195 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -31.951 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: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -733.718934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.718934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.718934 (E_RNA) where: Base-Base interactions energy: -405.575 where: short stacking energy: -158.641 Base-Backbone interact. energy: 2.556 local terms energy: -204.700395 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -43.565 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: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -740.764617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.764617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.764617 (E_RNA) where: Base-Base interactions energy: -415.655 where: short stacking energy: -154.605 Base-Backbone interact. energy: 9.184 local terms energy: -208.293656 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -34.939 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: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -731.025747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.025747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.025747 (E_RNA) where: Base-Base interactions energy: -408.794 where: short stacking energy: -149.700 Base-Backbone interact. energy: 5.464 local terms energy: -201.695620 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -33.623 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -728.121406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.121406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.121406 (E_RNA) where: Base-Base interactions energy: -406.142 where: short stacking energy: -154.831 Base-Backbone interact. energy: 7.794 local terms energy: -203.772684 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -31.939 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: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -720.580785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.580785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.580785 (E_RNA) where: Base-Base interactions energy: -398.678 where: short stacking energy: -151.876 Base-Backbone interact. energy: 2.011 local terms energy: -197.913668 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -31.744 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: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -725.628465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.628465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.428465 (E_RNA) where: Base-Base interactions energy: -399.192 where: short stacking energy: -146.943 Base-Backbone interact. energy: 1.698 local terms energy: -203.934302 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -744.457258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.457258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.457258 (E_RNA) where: Base-Base interactions energy: -416.162 where: short stacking energy: -160.908 Base-Backbone interact. energy: 2.012 local terms energy: -204.307383 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -30.129 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: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -742.611840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.611840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.611840 (E_RNA) where: Base-Base interactions energy: -415.341 where: short stacking energy: -158.082 Base-Backbone interact. energy: 3.483 local terms energy: -204.754050 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -45.083 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: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -748.405678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.405678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.405678 (E_RNA) where: Base-Base interactions energy: -419.724 where: short stacking energy: -153.213 Base-Backbone interact. energy: 2.775 local terms energy: -205.456606 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -44.786 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: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -738.627403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.627403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.627403 (E_RNA) where: Base-Base interactions energy: -403.640 where: short stacking energy: -155.693 Base-Backbone interact. energy: 2.987 local terms energy: -211.974179 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -34.515 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: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -737.466823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.466823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.466823 (E_RNA) where: Base-Base interactions energy: -412.830 where: short stacking energy: -159.122 Base-Backbone interact. energy: 1.212 local terms energy: -199.848829 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -43.027 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: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -730.514232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.514232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.514232 (E_RNA) where: Base-Base interactions energy: -402.921 where: short stacking energy: -151.005 Base-Backbone interact. energy: 3.925 local terms energy: -205.518135 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -33.826 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: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -732.251610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.251610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.251610 (E_RNA) where: Base-Base interactions energy: -403.870 where: short stacking energy: -161.771 Base-Backbone interact. energy: 5.871 local terms energy: -208.251734 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -32.362 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -733.441717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.441717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.441717 (E_RNA) where: Base-Base interactions energy: -406.720 where: short stacking energy: -156.312 Base-Backbone interact. energy: 5.919 local terms energy: -206.640521 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -44.563 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: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -721.597962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.597962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.597962 (E_RNA) where: Base-Base interactions energy: -402.380 where: short stacking energy: -154.939 Base-Backbone interact. energy: 7.976 local terms energy: -201.194061 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -26.436 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: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -725.228748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.228748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.228748 (E_RNA) where: Base-Base interactions energy: -402.406 where: short stacking energy: -148.143 Base-Backbone interact. energy: 3.483 local terms energy: -200.305856 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -29.464 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: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -746.011372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.011372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.011372 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -160.421 Base-Backbone interact. energy: 7.837 local terms energy: -212.107977 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -45.545 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: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -744.707125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.707125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.707125 (E_RNA) where: Base-Base interactions energy: -413.583 where: short stacking energy: -159.919 Base-Backbone interact. energy: 1.907 local terms energy: -207.031117 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -34.145 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: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -730.188895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.188895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.188895 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -153.229 Base-Backbone interact. energy: 0.690 local terms energy: -209.428826 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -43.937 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: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -740.089403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.089403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.089403 (E_RNA) where: Base-Base interactions energy: -410.667 where: short stacking energy: -152.084 Base-Backbone interact. energy: 2.855 local terms energy: -206.277366 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -42.905 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: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -729.926790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.926790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.926790 (E_RNA) where: Base-Base interactions energy: -398.170 where: short stacking energy: -153.363 Base-Backbone interact. energy: 1.742 local terms energy: -207.498431 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -34.626 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: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -729.266259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.266259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.266259 (E_RNA) where: Base-Base interactions energy: -404.070 where: short stacking energy: -151.739 Base-Backbone interact. energy: 6.540 local terms energy: -205.736107 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -42.991 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: 322 Temperature: 1.200000 Total energy: -728.442272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.442272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.442272 (E_RNA) where: Base-Base interactions energy: -408.529 where: short stacking energy: -157.991 Base-Backbone interact. energy: 5.443 local terms energy: -199.356140 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -31.068 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: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -707.355008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.355008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.355008 (E_RNA) where: Base-Base interactions energy: -394.999 where: short stacking energy: -151.297 Base-Backbone interact. energy: 7.711 local terms energy: -194.067104 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -39.525 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: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -724.061124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.061124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.061124 (E_RNA) where: Base-Base interactions energy: -394.845 where: short stacking energy: -155.082 Base-Backbone interact. energy: 2.042 local terms energy: -205.257899 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -30.751 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: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -714.547614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.547614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.547614 (E_RNA) where: Base-Base interactions energy: -390.661 where: short stacking energy: -156.889 Base-Backbone interact. energy: 8.094 local terms energy: -205.980894 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: -126.000 (S_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: 323 Temperature: 0.900000 Total energy: -745.461895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.461895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.461895 (E_RNA) where: Base-Base interactions energy: -416.859 where: short stacking energy: -163.407 Base-Backbone interact. energy: 7.694 local terms energy: -210.296647 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -745.136721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.136721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.136721 (E_RNA) where: Base-Base interactions energy: -411.771 where: short stacking energy: -160.929 Base-Backbone interact. energy: 1.541 local terms energy: -208.905748 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -44.946 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: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -730.646450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.646450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.646450 (E_RNA) where: Base-Base interactions energy: -401.962 where: short stacking energy: -154.584 Base-Backbone interact. energy: 2.573 local terms energy: -205.257435 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -40.715 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: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -745.805484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.805484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.805484 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -161.094 Base-Backbone interact. energy: 2.035 local terms energy: -207.435730 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -46.037 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: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -740.646520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.646520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.646520 (E_RNA) where: Base-Base interactions energy: -417.298 where: short stacking energy: -157.350 Base-Backbone interact. energy: 2.850 local terms energy: -200.198216 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -30.852 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: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -733.740158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.740158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.740158 (E_RNA) where: Base-Base interactions energy: -407.252 where: short stacking energy: -152.616 Base-Backbone interact. energy: 7.446 local terms energy: -207.934355 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -34.305 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: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -718.987396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.987396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.987396 (E_RNA) where: Base-Base interactions energy: -394.068 where: short stacking energy: -155.516 Base-Backbone interact. energy: 0.942 local terms energy: -199.861704 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -41.064 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -40.457 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: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -726.913831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.913831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.913831 (E_RNA) where: Base-Base interactions energy: -399.357 where: short stacking energy: -148.889 Base-Backbone interact. energy: 3.170 local terms energy: -204.726777 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -33.271 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: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -703.003549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.003549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003549 (E_RNA) where: Base-Base interactions energy: -387.747 where: short stacking energy: -146.228 Base-Backbone interact. energy: 7.721 local terms energy: -196.977499 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -38.685 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: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -716.469439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.469439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.469439 (E_RNA) where: Base-Base interactions energy: -390.572 where: short stacking energy: -151.600 Base-Backbone interact. energy: 0.945 local terms energy: -200.841847 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -39.854 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: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -747.510509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.510509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.510509 (E_RNA) where: Base-Base interactions energy: -415.809 where: short stacking energy: -163.078 Base-Backbone interact. energy: 3.809 local terms energy: -209.510255 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -33.536 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: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -740.781466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.781466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.781466 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -161.773 Base-Backbone interact. energy: 7.996 local terms energy: -206.505383 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -34.710 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: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -742.139968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.139968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.139968 (E_RNA) where: Base-Base interactions energy: -411.015 where: short stacking energy: -149.065 Base-Backbone interact. energy: 4.683 local terms energy: -209.808167 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -41.836 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: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -734.977333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.977333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.977333 (E_RNA) where: Base-Base interactions energy: -411.967 where: short stacking energy: -157.674 Base-Backbone interact. energy: 7.167 local terms energy: -204.177283 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -45.304 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: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -735.747757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.747757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.747757 (E_RNA) where: Base-Base interactions energy: -407.281 where: short stacking energy: -156.640 Base-Backbone interact. energy: 4.147 local terms energy: -206.614172 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -33.041 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: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -735.693691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.693691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.693691 (E_RNA) where: Base-Base interactions energy: -416.537 where: short stacking energy: -157.648 Base-Backbone interact. energy: 5.587 local terms energy: -198.744306 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -44.467 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: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -736.452868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.452868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.452868 (E_RNA) where: Base-Base interactions energy: -412.701 where: short stacking energy: -154.828 Base-Backbone interact. energy: 3.321 local terms energy: -201.073182 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -28.778 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: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -722.476018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.476018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.476018 (E_RNA) where: Base-Base interactions energy: -401.053 where: short stacking energy: -151.241 Base-Backbone interact. energy: 7.601 local terms energy: -203.023307 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -41.013 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: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -723.476399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.476399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.476399 (E_RNA) where: Base-Base interactions energy: -393.142 where: short stacking energy: -152.967 Base-Backbone interact. energy: 1.914 local terms energy: -206.248084 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -42.900 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: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -708.658796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.658796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.658796 (E_RNA) where: Base-Base interactions energy: -389.584 where: short stacking energy: -151.489 Base-Backbone interact. energy: 4.750 local terms energy: -197.824591 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -39.862 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: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -753.080146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.080146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.080146 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -156.772 Base-Backbone interact. energy: 2.466 local terms energy: -210.121209 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -34.078 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: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -748.237576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.237576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.237576 (E_RNA) where: Base-Base interactions energy: -416.329 where: short stacking energy: -161.940 Base-Backbone interact. energy: 2.383 local terms energy: -208.291594 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -44.808 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: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -741.835363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.835363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.835363 (E_RNA) where: Base-Base interactions energy: -409.414 where: short stacking energy: -158.502 Base-Backbone interact. energy: 2.874 local terms energy: -209.295806 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -44.857 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: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -736.246172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.246172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.246172 (E_RNA) where: Base-Base interactions energy: -407.407 where: short stacking energy: -159.175 Base-Backbone interact. energy: 2.485 local terms energy: -205.323683 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -46.146 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: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -738.721546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.721546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.721546 (E_RNA) where: Base-Base interactions energy: -405.013 where: short stacking energy: -154.648 Base-Backbone interact. energy: 3.253 local terms energy: -210.961173 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -31.410 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: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -732.171338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.171338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.171338 (E_RNA) where: Base-Base interactions energy: -400.028 where: short stacking energy: -158.851 Base-Backbone interact. energy: 0.803 local terms energy: -206.946652 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -43.515 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: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -735.890977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.890977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.890977 (E_RNA) where: Base-Base interactions energy: -407.825 where: short stacking energy: -163.371 Base-Backbone interact. energy: 1.900 local terms energy: -203.965952 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -34.875 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: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -730.430359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.430359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.430359 (E_RNA) where: Base-Base interactions energy: -400.883 where: short stacking energy: -161.782 Base-Backbone interact. energy: 1.749 local terms energy: -205.296737 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -46.075 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: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -720.290179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.290179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.090179 (E_RNA) where: Base-Base interactions energy: -393.941 where: short stacking energy: -157.666 Base-Backbone interact. energy: 2.394 local terms energy: -204.543839 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -723.955041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.955041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.955041 (E_RNA) where: Base-Base interactions energy: -401.095 where: short stacking energy: -156.355 Base-Backbone interact. energy: 4.633 local terms energy: -201.493269 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -42.598 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: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -748.995845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.995845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.995845 (E_RNA) where: Base-Base interactions energy: -417.026 where: short stacking energy: -162.353 Base-Backbone interact. energy: 1.966 local terms energy: -207.936459 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -33.948 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: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -749.102059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.102059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.102059 (E_RNA) where: Base-Base interactions energy: -419.130 where: short stacking energy: -161.655 Base-Backbone interact. energy: 1.804 local terms energy: -205.776086 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -30.203 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: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -733.333861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.333861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.333861 (E_RNA) where: Base-Base interactions energy: -405.216 where: short stacking energy: -159.676 Base-Backbone interact. energy: 1.881 local terms energy: -203.998713 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -27.013 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: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -728.207329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.207329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.207329 (E_RNA) where: Base-Base interactions energy: -400.256 where: short stacking energy: -161.728 Base-Backbone interact. energy: 8.129 local terms energy: -210.080021 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -33.227 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: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -739.101976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.101976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.101976 (E_RNA) where: Base-Base interactions energy: -414.556 where: short stacking energy: -157.546 Base-Backbone interact. energy: 2.719 local terms energy: -201.265392 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -44.192 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -738.145173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.145173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.145173 (E_RNA) where: Base-Base interactions energy: -407.567 where: short stacking energy: -160.933 Base-Backbone interact. energy: 1.009 local terms energy: -205.587244 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -44.630 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: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -716.936939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.936939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.736939 (E_RNA) where: Base-Base interactions energy: -395.716 where: short stacking energy: -148.107 Base-Backbone interact. energy: 2.395 local terms energy: -199.415926 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -715.528534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.528534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.528534 (E_RNA) where: Base-Base interactions energy: -397.003 where: short stacking energy: -154.890 Base-Backbone interact. energy: 8.737 local terms energy: -201.262951 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -43.211 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -716.497605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.497605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.497605 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -150.240 Base-Backbone interact. energy: 3.609 local terms energy: -198.947026 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -30.379 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: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -727.701156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.701156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.701156 (E_RNA) where: Base-Base interactions energy: -413.426 where: short stacking energy: -156.781 Base-Backbone interact. energy: 7.779 local terms energy: -196.054639 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -26.378 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: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -749.475364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.475364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.475364 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -158.539 Base-Backbone interact. energy: 1.195 local terms energy: -208.478547 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -45.323 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: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -741.602699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.602699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.602699 (E_RNA) where: Base-Base interactions energy: -413.417 where: short stacking energy: -161.679 Base-Backbone interact. energy: 4.863 local terms energy: -207.047922 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -44.911 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: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -737.757350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.757350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.757350 (E_RNA) where: Base-Base interactions energy: -407.992 where: short stacking energy: -162.065 Base-Backbone interact. energy: 2.180 local terms energy: -205.945284 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -44.919 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: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -744.798808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.798808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.798808 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -157.660 Base-Backbone interact. energy: 2.987 local terms energy: -198.438129 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -29.297 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: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -734.169041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.169041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.169041 (E_RNA) where: Base-Base interactions energy: -410.108 where: short stacking energy: -154.895 Base-Backbone interact. energy: 7.272 local terms energy: -205.333380 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -40.485 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: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -727.356636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.356636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.356636 (E_RNA) where: Base-Base interactions energy: -407.467 where: short stacking energy: -147.586 Base-Backbone interact. energy: 4.355 local terms energy: -198.244395 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -29.527 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: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -741.849748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.849748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.849748 (E_RNA) where: Base-Base interactions energy: -417.730 where: short stacking energy: -152.045 Base-Backbone interact. energy: 7.647 local terms energy: -205.766802 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -31.840 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: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -721.645485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.645485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.645485 (E_RNA) where: Base-Base interactions energy: -398.723 where: short stacking energy: -156.711 Base-Backbone interact. energy: 5.745 local terms energy: -202.667396 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -32.984 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: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -726.102098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.102098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.102098 (E_RNA) where: Base-Base interactions energy: -394.605 where: short stacking energy: -152.113 Base-Backbone interact. energy: 2.574 local terms energy: -208.071577 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -43.985 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: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -718.976572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.976572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.976572 (E_RNA) where: Base-Base interactions energy: -398.079 where: short stacking energy: -153.142 Base-Backbone interact. energy: 8.437 local terms energy: -203.335432 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -38.984 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: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -733.873613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.873613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.873613 (E_RNA) where: Base-Base interactions energy: -404.133 where: short stacking energy: -149.307 Base-Backbone interact. energy: 1.915 local terms energy: -205.655183 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -31.491 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: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -749.440788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.440788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.440788 (E_RNA) where: Base-Base interactions energy: -412.668 where: short stacking energy: -162.505 Base-Backbone interact. energy: 1.533 local terms energy: -212.305917 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -44.695 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: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -738.704292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.704292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.704292 (E_RNA) where: Base-Base interactions energy: -411.349 where: short stacking energy: -161.627 Base-Backbone interact. energy: 2.229 local terms energy: -203.583997 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -33.533 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: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -740.204598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.204598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.204598 (E_RNA) where: Base-Base interactions energy: -406.599 where: short stacking energy: -156.570 Base-Backbone interact. energy: 0.934 local terms energy: -208.539685 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -44.460 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: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -730.022384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.022384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.022384 (E_RNA) where: Base-Base interactions energy: -404.808 where: short stacking energy: -161.027 Base-Backbone interact. energy: 7.885 local terms energy: -207.099224 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -44.514 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: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -731.742759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.742759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.742759 (E_RNA) where: Base-Base interactions energy: -406.916 where: short stacking energy: -154.397 Base-Backbone interact. energy: 1.453 local terms energy: -200.279706 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -30.844 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: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -734.507498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.507498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.507498 (E_RNA) where: Base-Base interactions energy: -408.685 where: short stacking energy: -158.879 Base-Backbone interact. energy: 7.999 local terms energy: -207.821760 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -34.024 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: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -722.756787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.756787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.556787 (E_RNA) where: Base-Base interactions energy: -399.986 where: short stacking energy: -153.764 Base-Backbone interact. energy: 4.904 local terms energy: -203.474832 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -719.906874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.906874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.906874 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -148.630 Base-Backbone interact. energy: 9.610 local terms energy: -201.140641 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -32.831 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: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -720.868797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.868797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.868797 (E_RNA) where: Base-Base interactions energy: -392.915 where: short stacking energy: -149.326 Base-Backbone interact. energy: 3.619 local terms energy: -205.572529 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -34.282 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: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -743.963497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.963497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.963497 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.036 local terms energy: -208.684217 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -33.902 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: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -746.862326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.862326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.862326 (E_RNA) where: Base-Base interactions energy: -420.443 where: short stacking energy: -154.446 Base-Backbone interact. energy: 5.615 local terms energy: -206.034620 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -42.406 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: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -744.735490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.735490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.735490 (E_RNA) where: Base-Base interactions energy: -408.757 where: short stacking energy: -155.836 Base-Backbone interact. energy: 0.046 local terms energy: -210.023619 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -44.153 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: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -741.734388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.734388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.534388 (E_RNA) where: Base-Base interactions energy: -413.890 where: short stacking energy: -147.934 Base-Backbone interact. energy: 1.201 local terms energy: -204.845388 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -32.793 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: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -738.990483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.990483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.990483 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -147.821 Base-Backbone interact. energy: 8.210 local terms energy: -208.055447 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -42.674 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: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -736.726599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.726599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.726599 (E_RNA) where: Base-Base interactions energy: -406.347 where: short stacking energy: -157.391 Base-Backbone interact. energy: 2.204 local terms energy: -206.583977 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -44.881 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: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -714.747004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.747004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.747004 (E_RNA) where: Base-Base interactions energy: -387.167 where: short stacking energy: -152.023 Base-Backbone interact. energy: 1.997 local terms energy: -203.576921 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -32.202 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: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -728.251293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.251293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.251293 (E_RNA) where: Base-Base interactions energy: -404.211 where: short stacking energy: -150.419 Base-Backbone interact. energy: 7.882 local terms energy: -205.921968 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -44.263 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: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -723.594878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.594878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.594878 (E_RNA) where: Base-Base interactions energy: -400.884 where: short stacking energy: -153.142 Base-Backbone interact. energy: 3.265 local terms energy: -199.975549 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -33.857 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: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -730.494603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.494603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.494603 (E_RNA) where: Base-Base interactions energy: -403.788 where: short stacking energy: -147.621 Base-Backbone interact. energy: 8.717 local terms energy: -209.423657 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -44.695 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: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -751.126028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.126028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.126028 (E_RNA) where: Base-Base interactions energy: -414.998 where: short stacking energy: -149.090 Base-Backbone interact. energy: 1.106 local terms energy: -211.233700 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -41.746 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: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -741.424982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.424982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.424982 (E_RNA) where: Base-Base interactions energy: -411.701 where: short stacking energy: -159.051 Base-Backbone interact. energy: 1.783 local terms energy: -205.507372 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -43.342 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: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -738.323407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.323407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.323407 (E_RNA) where: Base-Base interactions energy: -407.658 where: short stacking energy: -162.507 Base-Backbone interact. energy: 0.680 local terms energy: -205.346139 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -29.571 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: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -743.877532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.877532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.877532 (E_RNA) where: Base-Base interactions energy: -413.439 where: short stacking energy: -167.341 Base-Backbone interact. energy: 1.122 local terms energy: -205.561123 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -46.033 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: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -725.822969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.822969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.822969 (E_RNA) where: Base-Base interactions energy: -405.315 where: short stacking energy: -153.488 Base-Backbone interact. energy: 3.552 local terms energy: -198.059905 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -46.036 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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -734.124460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.124460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.124460 (E_RNA) where: Base-Base interactions energy: -413.128 where: short stacking energy: -150.908 Base-Backbone interact. energy: 7.288 local terms energy: -202.284303 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -39.992 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: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -722.680700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.680700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.680700 (E_RNA) where: Base-Base interactions energy: -399.310 where: short stacking energy: -150.474 Base-Backbone interact. energy: 7.304 local terms energy: -204.674360 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -41.356 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: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -726.643238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.643238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.443238 (E_RNA) where: Base-Base interactions energy: -400.637 where: short stacking energy: -149.864 Base-Backbone interact. energy: 1.784 local terms energy: -203.590635 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -728.923375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.923375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.923375 (E_RNA) where: Base-Base interactions energy: -401.387 where: short stacking energy: -151.301 Base-Backbone interact. energy: 2.105 local terms energy: -203.641193 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -44.426 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: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -720.416484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.416484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.416484 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -157.170 Base-Backbone interact. energy: 4.236 local terms energy: -199.050480 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -31.059 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: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -750.669654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.669654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.669654 (E_RNA) where: Base-Base interactions energy: -421.075 where: short stacking energy: -162.848 Base-Backbone interact. energy: 5.749 local terms energy: -209.343830 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -31.314 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: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -742.027149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.027149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.027149 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -159.236 Base-Backbone interact. energy: 3.114 local terms energy: -204.585936 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -44.191 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: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -742.426962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.426962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.426962 (E_RNA) where: Base-Base interactions energy: -412.631 where: short stacking energy: -161.578 Base-Backbone interact. energy: 2.737 local terms energy: -206.533313 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -44.395 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: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -741.750431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.750431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.750431 (E_RNA) where: Base-Base interactions energy: -413.194 where: short stacking energy: -156.440 Base-Backbone interact. energy: 2.624 local terms energy: -205.179870 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -31.445 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: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -726.639399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.639399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.639399 (E_RNA) where: Base-Base interactions energy: -400.750 where: short stacking energy: -151.609 Base-Backbone interact. energy: 2.655 local terms energy: -202.544658 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -32.319 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: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -740.839952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.839952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.839952 (E_RNA) where: Base-Base interactions energy: -416.939 where: short stacking energy: -155.759 Base-Backbone interact. energy: 7.878 local terms energy: -205.779210 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -44.069 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -730.094354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.094354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.094354 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -144.371 Base-Backbone interact. energy: 7.845 local terms energy: -208.916577 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -41.188 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: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -721.799710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.799710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.799710 (E_RNA) where: Base-Base interactions energy: -393.855 where: short stacking energy: -153.054 Base-Backbone interact. energy: 1.498 local terms energy: -203.442981 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -41.636 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: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -729.951185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.951185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.951185 (E_RNA) where: Base-Base interactions energy: -400.417 where: short stacking energy: -154.879 Base-Backbone interact. energy: 1.908 local terms energy: -205.441833 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -30.531 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: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -722.030085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.030085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.830085 (E_RNA) where: Base-Base interactions energy: -397.453 where: short stacking energy: -147.377 Base-Backbone interact. energy: 2.581 local terms energy: -202.958436 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -745.103028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.103028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.103028 (E_RNA) where: Base-Base interactions energy: -414.342 where: short stacking energy: -152.001 Base-Backbone interact. energy: 0.899 local terms energy: -205.659710 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -29.329 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: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -746.119077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.119077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.119077 (E_RNA) where: Base-Base interactions energy: -417.557 where: short stacking energy: -159.871 Base-Backbone interact. energy: 1.257 local terms energy: -203.819820 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -30.885 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: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -740.361528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.361528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.361528 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -160.698 Base-Backbone interact. energy: 2.885 local terms energy: -197.767257 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -45.591 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: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -740.710220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.710220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.710220 (E_RNA) where: Base-Base interactions energy: -410.307 where: short stacking energy: -159.335 Base-Backbone interact. energy: 1.934 local terms energy: -206.337517 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -30.890 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: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -734.310042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.310042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.310042 (E_RNA) where: Base-Base interactions energy: -412.670 where: short stacking energy: -160.031 Base-Backbone interact. energy: 9.831 local terms energy: -205.470697 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -33.948 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: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -726.351530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.351530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.351530 (E_RNA) where: Base-Base interactions energy: -394.298 where: short stacking energy: -154.364 Base-Backbone interact. energy: 2.129 local terms energy: -208.182355 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -45.314 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: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -726.549829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.549829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.549829 (E_RNA) where: Base-Base interactions energy: -400.368 where: short stacking energy: -153.394 Base-Backbone interact. energy: 2.410 local terms energy: -202.590905 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -44.137 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: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -717.939511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.939511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.939511 (E_RNA) where: Base-Base interactions energy: -392.091 where: short stacking energy: -151.289 Base-Backbone interact. energy: 2.141 local terms energy: -201.989036 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -39.486 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: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -723.899387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.899387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.899387 (E_RNA) where: Base-Base interactions energy: -395.807 where: short stacking energy: -154.885 Base-Backbone interact. energy: 2.541 local terms energy: -204.633320 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -33.094 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: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -721.880835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.880835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.880835 (E_RNA) where: Base-Base interactions energy: -400.529 where: short stacking energy: -155.524 Base-Backbone interact. energy: 7.227 local terms energy: -202.578416 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -44.379 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: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -749.869005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.869005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.869005 (E_RNA) where: Base-Base interactions energy: -425.811 where: short stacking energy: -154.808 Base-Backbone interact. energy: 3.321 local terms energy: -201.379505 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -34.398 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: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -746.744272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.744272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.544272 (E_RNA) where: Base-Base interactions energy: -416.194 where: short stacking energy: -161.050 Base-Backbone interact. energy: 2.179 local terms energy: -208.529240 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -749.420064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.420064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.420064 (E_RNA) where: Base-Base interactions energy: -419.422 where: short stacking energy: -154.230 Base-Backbone interact. energy: 1.825 local terms energy: -205.823525 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -42.317 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: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -747.967816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.967816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.967816 (E_RNA) where: Base-Base interactions energy: -414.292 where: short stacking energy: -155.076 Base-Backbone interact. energy: 2.093 local terms energy: -209.768700 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -34.907 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -733.201784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.201784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.201784 (E_RNA) where: Base-Base interactions energy: -403.348 where: short stacking energy: -154.051 Base-Backbone interact. energy: 1.606 local terms energy: -205.459216 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -44.257 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: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -722.078408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.078408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.078408 (E_RNA) where: Base-Base interactions energy: -395.566 where: short stacking energy: -153.279 Base-Backbone interact. energy: 2.412 local terms energy: -202.924146 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -30.755 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: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -733.131838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.131838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.131838 (E_RNA) where: Base-Base interactions energy: -399.636 where: short stacking energy: -154.491 Base-Backbone interact. energy: 3.994 local terms energy: -211.490147 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -43.232 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: 333 Temperature: 1.250000 Total energy: -727.206343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.206343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.206343 (E_RNA) where: Base-Base interactions energy: -399.226 where: short stacking energy: -153.342 Base-Backbone interact. energy: 4.001 local terms energy: -205.981537 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -31.827 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: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -718.159276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.159276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.159276 (E_RNA) where: Base-Base interactions energy: -394.828 where: short stacking energy: -154.156 Base-Backbone interact. energy: 2.410 local terms energy: -199.740768 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -31.888 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: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -720.303751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.303751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.303751 (E_RNA) where: Base-Base interactions energy: -401.880 where: short stacking energy: -153.735 Base-Backbone interact. energy: 7.907 local terms energy: -200.330735 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -41.145 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: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -751.566255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.566255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.566255 (E_RNA) where: Base-Base interactions energy: -426.033 where: short stacking energy: -155.713 Base-Backbone interact. energy: 2.287 local terms energy: -201.819805 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -43.373 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: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -746.902948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.902948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.902948 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -158.908 Base-Backbone interact. energy: 2.696 local terms energy: -205.840688 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -31.890 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: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -738.504762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.504762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.504762 (E_RNA) where: Base-Base interactions energy: -417.036 where: short stacking energy: -152.193 Base-Backbone interact. energy: 3.591 local terms energy: -199.059230 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -41.488 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: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -748.196321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.196321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.196321 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -156.626 Base-Backbone interact. energy: 1.659 local terms energy: -202.599159 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -41.836 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: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -730.557190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.557190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.557190 (E_RNA) where: Base-Base interactions energy: -402.469 where: short stacking energy: -160.627 Base-Backbone interact. energy: 1.297 local terms energy: -203.385388 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -27.679 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: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -741.361253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.361253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.361253 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -160.618 Base-Backbone interact. energy: 1.964 local terms energy: -205.275161 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -30.188 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: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -731.870472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.870472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.870472 (E_RNA) where: Base-Base interactions energy: -402.927 where: short stacking energy: -149.868 Base-Backbone interact. energy: 7.906 local terms energy: -210.848756 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -33.953 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: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -728.440242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.440242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.440242 (E_RNA) where: Base-Base interactions energy: -401.831 where: short stacking energy: -156.199 Base-Backbone interact. energy: 1.941 local terms energy: -202.550424 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -44.384 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: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -717.191097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.191097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.191097 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -151.127 Base-Backbone interact. energy: 9.510 local terms energy: -194.536549 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -40.316 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: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -725.672567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.672567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.672567 (E_RNA) where: Base-Base interactions energy: -398.913 where: short stacking energy: -148.799 Base-Backbone interact. energy: 1.875 local terms energy: -202.634298 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -44.714 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: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -746.357598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.357598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.357598 (E_RNA) where: Base-Base interactions energy: -412.413 where: short stacking energy: -148.443 Base-Backbone interact. energy: 1.184 local terms energy: -209.128130 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -41.739 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: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -744.378674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.378674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.378674 (E_RNA) where: Base-Base interactions energy: -412.193 where: short stacking energy: -161.074 Base-Backbone interact. energy: 1.949 local terms energy: -208.134364 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -34.360 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: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -741.028113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.028113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.028113 (E_RNA) where: Base-Base interactions energy: -407.929 where: short stacking energy: -155.643 Base-Backbone interact. energy: 2.008 local terms energy: -209.106386 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -45.470 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: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -739.513107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.513107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.313107 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -154.174 Base-Backbone interact. energy: 2.860 local terms energy: -208.923893 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -733.995984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.995984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.995984 (E_RNA) where: Base-Base interactions energy: -407.019 where: short stacking energy: -159.928 Base-Backbone interact. energy: 3.897 local terms energy: -204.873770 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -31.620 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: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -736.199554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.199554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.199554 (E_RNA) where: Base-Base interactions energy: -410.422 where: short stacking energy: -152.744 Base-Backbone interact. energy: 2.916 local terms energy: -202.693296 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -33.404 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: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -719.922422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.922422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.922422 (E_RNA) where: Base-Base interactions energy: -398.953 where: short stacking energy: -152.799 Base-Backbone interact. energy: 1.877 local terms energy: -196.846471 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -40.153 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -722.362000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.362000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162000 (E_RNA) where: Base-Base interactions energy: -404.205 where: short stacking energy: -149.587 Base-Backbone interact. energy: 4.529 local terms energy: -198.486556 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -711.236210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.236210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.236210 (E_RNA) where: Base-Base interactions energy: -389.168 where: short stacking energy: -143.562 Base-Backbone interact. energy: 2.994 local terms energy: -199.062413 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -28.901 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -720.165505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.165505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.165505 (E_RNA) where: Base-Base interactions energy: -392.404 where: short stacking energy: -149.270 Base-Backbone interact. energy: 2.101 local terms energy: -203.862364 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -34.756 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: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -746.972630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.972630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.972630 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -159.108 Base-Backbone interact. energy: 7.671 local terms energy: -203.305994 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -32.771 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: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -750.561892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.561892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.561892 (E_RNA) where: Base-Base interactions energy: -416.580 where: short stacking energy: -162.434 Base-Backbone interact. energy: 2.073 local terms energy: -210.055297 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -31.584 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: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -750.526607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.526607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.526607 (E_RNA) where: Base-Base interactions energy: -417.231 where: short stacking energy: -162.610 Base-Backbone interact. energy: 2.230 local terms energy: -209.525459 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -44.661 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: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -740.803495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.803495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.803495 (E_RNA) where: Base-Base interactions energy: -417.330 where: short stacking energy: -156.279 Base-Backbone interact. energy: 7.813 local terms energy: -205.286922 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -44.186 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: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -746.028170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.028170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.028170 (E_RNA) where: Base-Base interactions energy: -419.476 where: short stacking energy: -153.813 Base-Backbone interact. energy: 1.087 local terms energy: -201.639828 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: -126.000 (S_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: 336 Temperature: 1.150000 Total energy: -735.812128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.812128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.812128 (E_RNA) where: Base-Base interactions energy: -411.174 where: short stacking energy: -154.796 Base-Backbone interact. energy: 0.814 local terms energy: -199.452010 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -28.118 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: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -721.704603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.704603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.704603 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -154.078 Base-Backbone interact. energy: 2.696 local terms energy: -205.313716 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -32.367 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: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -720.313549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.313549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.313549 (E_RNA) where: Base-Base interactions energy: -393.778 where: short stacking energy: -141.954 Base-Backbone interact. energy: 0.838 local terms energy: -201.373168 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -39.940 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: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -716.571197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.571197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.571197 (E_RNA) where: Base-Base interactions energy: -393.487 where: short stacking energy: -152.427 Base-Backbone interact. energy: 2.784 local terms energy: -199.868507 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -41.707 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: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -705.528067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.528067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.528067 (E_RNA) where: Base-Base interactions energy: -383.064 where: short stacking energy: -143.843 Base-Backbone interact. energy: 1.975 local terms energy: -198.439451 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -37.514 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: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -746.385010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.385010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.385010 (E_RNA) where: Base-Base interactions energy: -412.894 where: short stacking energy: -159.355 Base-Backbone interact. energy: 2.447 local terms energy: -209.937556 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -32.669 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: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -745.999033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.999033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.999033 (E_RNA) where: Base-Base interactions energy: -419.198 where: short stacking energy: -154.477 Base-Backbone interact. energy: 1.919 local terms energy: -202.720126 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -43.064 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: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -744.062978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.062978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.062978 (E_RNA) where: Base-Base interactions energy: -413.298 where: short stacking energy: -159.709 Base-Backbone interact. energy: 1.134 local terms energy: -205.898640 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -33.167 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: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -737.120249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.120249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.120249 (E_RNA) where: Base-Base interactions energy: -408.061 where: short stacking energy: -157.464 Base-Backbone interact. energy: 1.452 local terms energy: -204.511277 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -45.386 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: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -735.547167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.547167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.547167 (E_RNA) where: Base-Base interactions energy: -411.373 where: short stacking energy: -153.008 Base-Backbone interact. energy: 9.013 local terms energy: -207.187255 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -33.549 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: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -731.476645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.476645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.476645 (E_RNA) where: Base-Base interactions energy: -406.538 where: short stacking energy: -153.760 Base-Backbone interact. energy: 4.621 local terms energy: -203.559201 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -41.546 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: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -717.850461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.850461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850461 (E_RNA) where: Base-Base interactions energy: -392.807 where: short stacking energy: -156.848 Base-Backbone interact. energy: 2.454 local terms energy: -201.497225 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -43.530 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: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -731.288881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.288881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.288881 (E_RNA) where: Base-Base interactions energy: -412.121 where: short stacking energy: -151.795 Base-Backbone interact. energy: 7.754 local terms energy: -200.922128 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -41.228 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: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -725.168572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.168572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.168572 (E_RNA) where: Base-Base interactions energy: -394.938 where: short stacking energy: -148.130 Base-Backbone interact. energy: 1.261 local terms energy: -205.491512 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -46.086 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: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -713.439826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.439826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.439826 (E_RNA) where: Base-Base interactions energy: -392.118 where: short stacking energy: -140.463 Base-Backbone interact. energy: 3.711 local terms energy: -199.032818 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -37.752 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: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -747.681955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.681955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.681955 (E_RNA) where: Base-Base interactions energy: -417.817 where: short stacking energy: -156.766 Base-Backbone interact. energy: 4.185 local terms energy: -208.050450 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -43.750 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: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -744.356379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.356379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.356379 (E_RNA) where: Base-Base interactions energy: -420.125 where: short stacking energy: -152.741 Base-Backbone interact. energy: 5.063 local terms energy: -203.294395 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -41.690 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: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -741.332945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.332945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.332945 (E_RNA) where: Base-Base interactions energy: -408.840 where: short stacking energy: -156.003 Base-Backbone interact. energy: -1.211 local terms energy: -205.282441 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -31.178 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: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -742.017403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.017403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.017403 (E_RNA) where: Base-Base interactions energy: -414.290 where: short stacking energy: -155.693 Base-Backbone interact. energy: 3.058 local terms energy: -204.785861 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -33.047 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: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -748.645151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.645151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.645151 (E_RNA) where: Base-Base interactions energy: -419.522 where: short stacking energy: -154.053 Base-Backbone interact. energy: 2.164 local terms energy: -205.287155 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -43.164 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: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -725.643025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.643025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.643025 (E_RNA) where: Base-Base interactions energy: -401.626 where: short stacking energy: -158.163 Base-Backbone interact. energy: 5.606 local terms energy: -203.623774 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -42.635 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: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -718.338699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.338699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.338699 (E_RNA) where: Base-Base interactions energy: -397.792 where: short stacking energy: -154.104 Base-Backbone interact. energy: 8.583 local terms energy: -203.129562 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -31.207 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: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -726.264575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.264575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.264575 (E_RNA) where: Base-Base interactions energy: -395.054 where: short stacking energy: -152.913 Base-Backbone interact. energy: 1.588 local terms energy: -206.798743 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -32.042 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: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -709.006257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.006257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.006257 (E_RNA) where: Base-Base interactions energy: -379.874 where: short stacking energy: -140.324 Base-Backbone interact. energy: 2.027 local terms energy: -205.158765 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -32.018 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: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -733.059080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.059080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.059080 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -152.982 Base-Backbone interact. energy: 1.989 local terms energy: -201.116439 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -44.413 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: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -748.663253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.663253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.663253 (E_RNA) where: Base-Base interactions energy: -415.552 where: short stacking energy: -163.487 Base-Backbone interact. energy: 0.817 local terms energy: -207.928213 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -45.715 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: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -737.773435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.773435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.773435 (E_RNA) where: Base-Base interactions energy: -402.757 where: short stacking energy: -155.179 Base-Backbone interact. energy: 0.861 local terms energy: -209.876802 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -42.541 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: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -742.860048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.860048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.860048 (E_RNA) where: Base-Base interactions energy: -415.920 where: short stacking energy: -163.829 Base-Backbone interact. energy: 2.853 local terms energy: -203.792395 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -44.088 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: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -740.722894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.722894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.722894 (E_RNA) where: Base-Base interactions energy: -413.716 where: short stacking energy: -152.539 Base-Backbone interact. energy: 3.201 local terms energy: -204.207762 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -41.688 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: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -737.795389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.795389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.795389 (E_RNA) where: Base-Base interactions energy: -406.602 where: short stacking energy: -152.655 Base-Backbone interact. energy: 0.477 local terms energy: -205.670582 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -32.462 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: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -728.757340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.757340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.757340 (E_RNA) where: Base-Base interactions energy: -402.838 where: short stacking energy: -147.999 Base-Backbone interact. energy: 9.457 local terms energy: -209.376401 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -41.555 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: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -727.592067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.592067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.592067 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -156.376 Base-Backbone interact. energy: 7.852 local terms energy: -205.244030 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -30.325 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: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -721.150134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.150134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.950134 (E_RNA) where: Base-Base interactions energy: -399.568 where: short stacking energy: -157.676 Base-Backbone interact. energy: 5.329 local terms energy: -202.711028 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -714.883706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.883706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.683706 (E_RNA) where: Base-Base interactions energy: -394.038 where: short stacking energy: -147.436 Base-Backbone interact. energy: 1.984 local terms energy: -198.629305 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -731.476507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.476507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.476507 (E_RNA) where: Base-Base interactions energy: -407.210 where: short stacking energy: -150.313 Base-Backbone interact. energy: 3.068 local terms energy: -201.334877 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -42.158 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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -749.576413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.576413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.576413 (E_RNA) where: Base-Base interactions energy: -414.285 where: short stacking energy: -157.705 Base-Backbone interact. energy: 1.873 local terms energy: -211.163950 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -34.709 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: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -744.125735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.125735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.125735 (E_RNA) where: Base-Base interactions energy: -418.908 where: short stacking energy: -159.528 Base-Backbone interact. energy: 6.204 local terms energy: -205.421872 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -43.606 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: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -751.836483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.836483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.836483 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -155.186 Base-Backbone interact. energy: 1.228 local terms energy: -208.453941 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -43.164 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: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -745.561257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.561257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.561257 (E_RNA) where: Base-Base interactions energy: -417.074 where: short stacking energy: -157.579 Base-Backbone interact. energy: 2.215 local terms energy: -204.702288 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -33.077 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: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -741.890772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.890772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.890772 (E_RNA) where: Base-Base interactions energy: -415.628 where: short stacking energy: -154.122 Base-Backbone interact. energy: 1.933 local terms energy: -202.195752 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -33.594 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: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -723.899595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.899595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.899595 (E_RNA) where: Base-Base interactions energy: -395.891 where: short stacking energy: -160.424 Base-Backbone interact. energy: 3.346 local terms energy: -205.353894 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -44.584 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: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -719.060304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.060304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.060304 (E_RNA) where: Base-Base interactions energy: -394.922 where: short stacking energy: -155.622 Base-Backbone interact. energy: 8.023 local terms energy: -206.160935 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -33.750 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: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -720.523159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.523159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.523159 (E_RNA) where: Base-Base interactions energy: -402.693 where: short stacking energy: -151.148 Base-Backbone interact. energy: 9.375 local terms energy: -201.204518 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -42.037 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -719.161737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.161737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.161737 (E_RNA) where: Base-Base interactions energy: -387.502 where: short stacking energy: -146.196 Base-Backbone interact. energy: 0.585 local terms energy: -206.244506 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -43.615 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: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -711.001459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.001459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.001459 (E_RNA) where: Base-Base interactions energy: -386.856 where: short stacking energy: -151.774 Base-Backbone interact. energy: 1.745 local terms energy: -199.890559 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -39.967 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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -750.941108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.941108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.941108 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -159.382 Base-Backbone interact. energy: 4.359 local terms energy: -206.220243 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: -126.000 (S_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: 341 Temperature: 0.950000 Total energy: -744.364904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.364904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.364904 (E_RNA) where: Base-Base interactions energy: -413.675 where: short stacking energy: -154.058 Base-Backbone interact. energy: 1.843 local terms energy: -206.533320 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -45.275 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: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -742.658511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.658511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.658511 (E_RNA) where: Base-Base interactions energy: -405.521 where: short stacking energy: -157.514 Base-Backbone interact. energy: 2.155 local terms energy: -213.293381 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -34.490 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: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -734.562190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.562190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.562190 (E_RNA) where: Base-Base interactions energy: -405.985 where: short stacking energy: -148.216 Base-Backbone interact. energy: 1.708 local terms energy: -204.285669 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -33.418 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: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -743.061251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.061251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.061251 (E_RNA) where: Base-Base interactions energy: -409.505 where: short stacking energy: -158.136 Base-Backbone interact. energy: 1.964 local terms energy: -209.520994 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -31.882 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: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -722.011330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.011330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.011330 (E_RNA) where: Base-Base interactions energy: -389.649 where: short stacking energy: -147.272 Base-Backbone interact. energy: 8.026 local terms energy: -214.388947 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -33.075 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: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -715.495240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.495240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.495240 (E_RNA) where: Base-Base interactions energy: -401.029 where: short stacking energy: -161.341 Base-Backbone interact. energy: 8.178 local terms energy: -196.644505 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -28.125 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: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -721.834560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.834560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.834560 (E_RNA) where: Base-Base interactions energy: -392.814 where: short stacking energy: -150.813 Base-Backbone interact. energy: 2.169 local terms energy: -205.189151 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -34.098 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: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -724.693408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.693408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.693408 (E_RNA) where: Base-Base interactions energy: -400.114 where: short stacking energy: -144.690 Base-Backbone interact. energy: 8.237 local terms energy: -206.817184 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -33.787 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: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -717.236317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.236317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.236317 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -156.207 Base-Backbone interact. energy: 1.419 local terms energy: -195.231561 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -29.143 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -752.784825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.784825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.784825 (E_RNA) where: Base-Base interactions energy: -418.878 where: short stacking energy: -158.761 Base-Backbone interact. energy: 1.617 local terms energy: -209.524180 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -45.591 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: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -735.404515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.404515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.404515 (E_RNA) where: Base-Base interactions energy: -405.936 where: short stacking energy: -163.171 Base-Backbone interact. energy: 7.883 local terms energy: -211.351697 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -45.495 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: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -745.681860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.681860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.681860 (E_RNA) where: Base-Base interactions energy: -413.708 where: short stacking energy: -161.633 Base-Backbone interact. energy: 2.498 local terms energy: -208.472062 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -34.309 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: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -742.255098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.255098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.255098 (E_RNA) where: Base-Base interactions energy: -412.136 where: short stacking energy: -158.328 Base-Backbone interact. energy: 2.178 local terms energy: -206.297088 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -31.908 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: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -748.068923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.068923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.068923 (E_RNA) where: Base-Base interactions energy: -415.948 where: short stacking energy: -153.803 Base-Backbone interact. energy: 3.065 local terms energy: -209.186241 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -42.833 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: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -721.263705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.263705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.063705 (E_RNA) where: Base-Base interactions energy: -396.653 where: short stacking energy: -153.545 Base-Backbone interact. energy: 0.681 local terms energy: -201.091076 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -722.878533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.878533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.878533 (E_RNA) where: Base-Base interactions energy: -407.089 where: short stacking energy: -153.150 Base-Backbone interact. energy: 6.775 local terms energy: -196.563792 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -43.369 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: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -718.607105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.607105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.607105 (E_RNA) where: Base-Base interactions energy: -402.615 where: short stacking energy: -149.301 Base-Backbone interact. energy: 7.676 local terms energy: -197.667746 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -32.555 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: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -722.424982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.424982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.424982 (E_RNA) where: Base-Base interactions energy: -394.454 where: short stacking energy: -154.147 Base-Backbone interact. energy: 1.366 local terms energy: -203.337347 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -42.810 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: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -714.111128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.111128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.111128 (E_RNA) where: Base-Base interactions energy: -387.296 where: short stacking energy: -150.251 Base-Backbone interact. energy: 2.499 local terms energy: -203.313990 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -42.197 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: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -750.847048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.847048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.847048 (E_RNA) where: Base-Base interactions energy: -423.233 where: short stacking energy: -158.805 Base-Backbone interact. energy: 2.787 local terms energy: -204.401138 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -44.492 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: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -735.653476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.653476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.653476 (E_RNA) where: Base-Base interactions energy: -404.705 where: short stacking energy: -159.616 Base-Backbone interact. energy: 1.164 local terms energy: -206.112658 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -46.189 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: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -737.199853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.199853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.199853 (E_RNA) where: Base-Base interactions energy: -400.212 where: short stacking energy: -157.672 Base-Backbone interact. energy: 1.687 local terms energy: -212.675659 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -32.837 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: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -738.018509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.018509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.018509 (E_RNA) where: Base-Base interactions energy: -408.752 where: short stacking energy: -159.418 Base-Backbone interact. energy: 2.408 local terms energy: -205.673963 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -44.159 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: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -736.299091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.299091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.299091 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -153.745 Base-Backbone interact. energy: 5.072 local terms energy: -197.256063 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -33.829 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: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -731.160318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.160318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.960318 (E_RNA) where: Base-Base interactions energy: -410.478 where: short stacking energy: -151.407 Base-Backbone interact. energy: 7.717 local terms energy: -204.199228 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -38.956 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: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -734.741735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.741735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.741735 (E_RNA) where: Base-Base interactions energy: -407.128 where: short stacking energy: -155.525 Base-Backbone interact. energy: 4.262 local terms energy: -205.875887 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -29.683 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: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -731.084751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.084751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.084751 (E_RNA) where: Base-Base interactions energy: -402.082 where: short stacking energy: -160.938 Base-Backbone interact. energy: 3.624 local terms energy: -206.626727 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -45.919 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: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -729.082593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.082593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.082593 (E_RNA) where: Base-Base interactions energy: -408.090 where: short stacking energy: -156.563 Base-Backbone interact. energy: 5.173 local terms energy: -200.166195 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -32.870 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: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -729.284771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.284771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.284771 (E_RNA) where: Base-Base interactions energy: -408.161 where: short stacking energy: -153.571 Base-Backbone interact. energy: 1.786 local terms energy: -196.909178 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -33.749 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -737.226391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.226391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.226391 (E_RNA) where: Base-Base interactions energy: -402.420 where: short stacking energy: -160.174 Base-Backbone interact. energy: 2.133 local terms energy: -210.939328 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -35.616 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: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -749.596099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.596099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.596099 (E_RNA) where: Base-Base interactions energy: -416.045 where: short stacking energy: -161.281 Base-Backbone interact. energy: 2.942 local terms energy: -210.492406 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -45.704 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: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -733.845309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.845309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.845309 (E_RNA) where: Base-Base interactions energy: -409.865 where: short stacking energy: -154.539 Base-Backbone interact. energy: 2.177 local terms energy: -200.157182 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -34.010 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: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -734.150228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.150228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.150228 (E_RNA) where: Base-Base interactions energy: -406.500 where: short stacking energy: -156.812 Base-Backbone interact. energy: 1.963 local terms energy: -203.613273 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -43.146 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: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -725.488610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.488610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.488610 (E_RNA) where: Base-Base interactions energy: -396.374 where: short stacking energy: -152.468 Base-Backbone interact. energy: 1.916 local terms energy: -205.030359 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -30.527 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -729.735670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.735670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.735670 (E_RNA) where: Base-Base interactions energy: -401.971 where: short stacking energy: -160.059 Base-Backbone interact. energy: 7.740 local terms energy: -209.504733 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -44.560 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: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -714.492889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.492889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.492889 (E_RNA) where: Base-Base interactions energy: -398.541 where: short stacking energy: -158.810 Base-Backbone interact. energy: 8.791 local terms energy: -198.742935 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -32.498 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: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -727.141603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.141603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.141603 (E_RNA) where: Base-Base interactions energy: -401.806 where: short stacking energy: -155.532 Base-Backbone interact. energy: 2.321 local terms energy: -201.656317 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -43.343 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: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -720.136912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.136912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.136912 (E_RNA) where: Base-Base interactions energy: -392.935 where: short stacking energy: -152.320 Base-Backbone interact. energy: 1.776 local terms energy: -202.977496 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -31.563 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -718.971716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.971716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.971716 (E_RNA) where: Base-Base interactions energy: -395.355 where: short stacking energy: -147.045 Base-Backbone interact. energy: 7.495 local terms energy: -205.111480 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -34.719 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: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -740.500651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.500651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.500651 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -162.017 Base-Backbone interact. energy: 0.349 local terms energy: -206.675229 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -46.947 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: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -749.736697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.736697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.736697 (E_RNA) where: Base-Base interactions energy: -415.187 where: short stacking energy: -158.045 Base-Backbone interact. energy: 1.002 local terms energy: -209.551022 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -736.315392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.315392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.315392 (E_RNA) where: Base-Base interactions energy: -404.875 where: short stacking energy: -159.330 Base-Backbone interact. energy: 2.147 local terms energy: -207.587778 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -32.794 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: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -732.988878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.988878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.988878 (E_RNA) where: Base-Base interactions energy: -405.588 where: short stacking energy: -156.331 Base-Backbone interact. energy: 1.266 local terms energy: -202.667331 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -43.270 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: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -730.986078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.986078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.986078 (E_RNA) where: Base-Base interactions energy: -401.181 where: short stacking energy: -154.399 Base-Backbone interact. energy: 3.075 local terms energy: -206.879772 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -32.808 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: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -731.158305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.158305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.158305 (E_RNA) where: Base-Base interactions energy: -408.173 where: short stacking energy: -153.221 Base-Backbone interact. energy: 3.599 local terms energy: -200.585015 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -42.020 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: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -717.216607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.216607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216607 (E_RNA) where: Base-Base interactions energy: -396.657 where: short stacking energy: -152.796 Base-Backbone interact. energy: 7.215 local terms energy: -201.773963 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -30.327 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: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -723.485599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.485599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.485599 (E_RNA) where: Base-Base interactions energy: -392.364 where: short stacking energy: -152.943 Base-Backbone interact. energy: 1.843 local terms energy: -206.964671 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -34.038 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: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -720.050981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.050981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.050981 (E_RNA) where: Base-Base interactions energy: -400.446 where: short stacking energy: -153.339 Base-Backbone interact. energy: 5.704 local terms energy: -199.308648 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -41.967 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: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -717.867489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.867489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.867489 (E_RNA) where: Base-Base interactions energy: -396.963 where: short stacking energy: -148.538 Base-Backbone interact. energy: 1.361 local terms energy: -196.265502 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -43.211 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -749.560617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.560617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.560617 (E_RNA) where: Base-Base interactions energy: -414.899 where: short stacking energy: -164.928 Base-Backbone interact. energy: 1.166 local terms energy: -209.827365 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -33.965 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: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -743.667030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.667030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.667030 (E_RNA) where: Base-Base interactions energy: -412.304 where: short stacking energy: -158.505 Base-Backbone interact. energy: 1.577 local terms energy: -206.940024 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -33.756 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: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -746.761564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.761564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.761564 (E_RNA) where: Base-Base interactions energy: -417.602 where: short stacking energy: -163.251 Base-Backbone interact. energy: 1.489 local terms energy: -204.648581 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -45.291 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: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -737.592587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.592587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.592587 (E_RNA) where: Base-Base interactions energy: -411.522 where: short stacking energy: -154.519 Base-Backbone interact. energy: 5.187 local terms energy: -205.257581 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -43.736 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: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -728.278588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.278588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.278588 (E_RNA) where: Base-Base interactions energy: -404.165 where: short stacking energy: -160.674 Base-Backbone interact. energy: 7.473 local terms energy: -205.586593 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -34.441 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: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -731.916111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.916111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.916111 (E_RNA) where: Base-Base interactions energy: -400.452 where: short stacking energy: -154.579 Base-Backbone interact. energy: 2.105 local terms energy: -207.569159 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -31.157 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: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -728.383783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.383783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.383783 (E_RNA) where: Base-Base interactions energy: -405.149 where: short stacking energy: -154.702 Base-Backbone interact. energy: 1.487 local terms energy: -198.721805 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -30.809 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: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -719.986888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.986888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.986888 (E_RNA) where: Base-Base interactions energy: -403.397 where: short stacking energy: -157.474 Base-Backbone interact. energy: 8.261 local terms energy: -198.850981 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -29.128 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: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -730.438330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.438330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.438330 (E_RNA) where: Base-Base interactions energy: -399.383 where: short stacking energy: -156.287 Base-Backbone interact. energy: 1.055 local terms energy: -206.110323 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -33.718 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: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -724.411692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.411692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.411692 (E_RNA) where: Base-Base interactions energy: -405.511 where: short stacking energy: -148.130 Base-Backbone interact. energy: 10.276 local terms energy: -203.176802 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -42.002 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: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -748.445358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.445358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.445358 (E_RNA) where: Base-Base interactions energy: -414.286 where: short stacking energy: -160.992 Base-Backbone interact. energy: 3.304 local terms energy: -211.463132 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -44.680 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: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -745.987235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.987235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.987235 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -154.581 Base-Backbone interact. energy: 2.796 local terms energy: -207.624037 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -43.846 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: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -738.356043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.356043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.356043 (E_RNA) where: Base-Base interactions energy: -406.590 where: short stacking energy: -153.499 Base-Backbone interact. energy: 2.546 local terms energy: -208.311278 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -31.534 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: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -736.864235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.864235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.864235 (E_RNA) where: Base-Base interactions energy: -410.286 where: short stacking energy: -152.963 Base-Backbone interact. energy: 8.927 local terms energy: -209.504814 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -33.947 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: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -734.142410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.142410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.142410 (E_RNA) where: Base-Base interactions energy: -410.742 where: short stacking energy: -148.155 Base-Backbone interact. energy: 1.832 local terms energy: -199.231695 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -31.904 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: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -732.096901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.096901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.096901 (E_RNA) where: Base-Base interactions energy: -407.277 where: short stacking energy: -149.295 Base-Backbone interact. energy: 0.996 local terms energy: -199.815940 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -30.339 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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -722.442610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.442610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.242610 (E_RNA) where: Base-Base interactions energy: -402.206 where: short stacking energy: -152.802 Base-Backbone interact. energy: 2.300 local terms energy: -198.336194 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -723.282394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.282394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.282394 (E_RNA) where: Base-Base interactions energy: -401.202 where: short stacking energy: -158.530 Base-Backbone interact. energy: 4.022 local terms energy: -200.101986 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -30.827 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: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -725.867986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.867986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.867986 (E_RNA) where: Base-Base interactions energy: -395.624 where: short stacking energy: -153.718 Base-Backbone interact. energy: 2.144 local terms energy: -206.388225 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -716.673390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.673390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.673390 (E_RNA) where: Base-Base interactions energy: -386.650 where: short stacking energy: -149.725 Base-Backbone interact. energy: 1.856 local terms energy: -205.879858 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -32.144 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: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -754.398918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.398918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.398918 (E_RNA) where: Base-Base interactions energy: -421.191 where: short stacking energy: -153.487 Base-Backbone interact. energy: 2.322 local terms energy: -209.529974 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -45.815 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: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -746.721641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.721641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.721641 (E_RNA) where: Base-Base interactions energy: -421.245 where: short stacking energy: -159.440 Base-Backbone interact. energy: 2.686 local terms energy: -202.162939 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -42.848 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: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -746.536390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.536390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.536390 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -158.968 Base-Backbone interact. energy: 8.300 local terms energy: -213.318943 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -44.901 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: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -732.171010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.171010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.171010 (E_RNA) where: Base-Base interactions energy: -401.292 where: short stacking energy: -159.366 Base-Backbone interact. energy: 0.260 local terms energy: -205.139113 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -42.826 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: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -733.373345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.373345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.373345 (E_RNA) where: Base-Base interactions energy: -405.790 where: short stacking energy: -154.210 Base-Backbone interact. energy: 2.063 local terms energy: -203.647080 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -30.776 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: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -745.280400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.280400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.280400 (E_RNA) where: Base-Base interactions energy: -416.826 where: short stacking energy: -162.053 Base-Backbone interact. energy: 1.797 local terms energy: -204.250870 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -46.005 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -725.344729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.344729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.344729 (E_RNA) where: Base-Base interactions energy: -404.451 where: short stacking energy: -155.835 Base-Backbone interact. energy: 7.939 local terms energy: -202.832601 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -30.271 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: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -724.156933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.156933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.156933 (E_RNA) where: Base-Base interactions energy: -408.766 where: short stacking energy: -150.713 Base-Backbone interact. energy: 7.742 local terms energy: -197.133248 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -40.999 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: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -730.237834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.237834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.237834 (E_RNA) where: Base-Base interactions energy: -400.867 where: short stacking energy: -157.067 Base-Backbone interact. energy: 1.764 local terms energy: -205.134861 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -32.019 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: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -716.275709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.275709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.275709 (E_RNA) where: Base-Base interactions energy: -393.921 where: short stacking energy: -152.702 Base-Backbone interact. energy: 7.996 local terms energy: -204.350736 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -43.376 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: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -739.292484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.292484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.292484 (E_RNA) where: Base-Base interactions energy: -411.258 where: short stacking energy: -158.971 Base-Backbone interact. energy: 5.698 local terms energy: -207.732463 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -743.806875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.806875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.806875 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -163.246 Base-Backbone interact. energy: 1.989 local terms energy: -206.952051 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -31.555 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: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -744.861764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.861764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.861764 (E_RNA) where: Base-Base interactions energy: -414.042 where: short stacking energy: -159.534 Base-Backbone interact. energy: 7.869 local terms energy: -212.688879 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -45.436 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: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -733.472889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.472889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.472889 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -161.443 Base-Backbone interact. energy: 1.412 local terms energy: -201.372875 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -30.871 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: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -728.731902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.731902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.731902 (E_RNA) where: Base-Base interactions energy: -396.598 where: short stacking energy: -153.838 Base-Backbone interact. energy: 1.051 local terms energy: -207.184569 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -42.142 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: 349 Temperature: 1.150000 Total energy: -739.559855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.559855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.559855 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -154.490 Base-Backbone interact. energy: 1.857 local terms energy: -199.306981 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -30.037 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: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -727.668733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.668733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.668733 (E_RNA) where: Base-Base interactions energy: -405.871 where: short stacking energy: -156.566 Base-Backbone interact. energy: 8.841 local terms energy: -204.638796 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -30.875 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: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -732.704390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.704390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.704390 (E_RNA) where: Base-Base interactions energy: -402.671 where: short stacking energy: -153.360 Base-Backbone interact. energy: 3.068 local terms energy: -207.100918 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -34.117 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: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -721.210953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.210953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.210953 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -148.397 Base-Backbone interact. energy: 3.561 local terms energy: -200.974593 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -31.326 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: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -717.283026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.283026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.283026 (E_RNA) where: Base-Base interactions energy: -402.884 where: short stacking energy: -149.313 Base-Backbone interact. energy: 7.260 local terms energy: -195.659472 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -40.514 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: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -748.812325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.812325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.812325 (E_RNA) where: Base-Base interactions energy: -415.686 where: short stacking energy: -163.291 Base-Backbone interact. energy: 1.933 local terms energy: -209.059671 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -32.096 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: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -735.462972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.462972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.462972 (E_RNA) where: Base-Base interactions energy: -402.036 where: short stacking energy: -156.276 Base-Backbone interact. energy: 1.870 local terms energy: -209.297171 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -34.172 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: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -745.780809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.780809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.780809 (E_RNA) where: Base-Base interactions energy: -412.162 where: short stacking energy: -157.650 Base-Backbone interact. energy: 0.775 local terms energy: -208.393063 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -43.578 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: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -731.831656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.831656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831656 (E_RNA) where: Base-Base interactions energy: -396.297 where: short stacking energy: -145.463 Base-Backbone interact. energy: 2.562 local terms energy: -212.096460 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -41.994 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: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -731.035487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.035487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.035487 (E_RNA) where: Base-Base interactions energy: -406.468 where: short stacking energy: -154.393 Base-Backbone interact. energy: 1.778 local terms energy: -200.345453 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -43.212 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: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -729.868350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.868350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.868350 (E_RNA) where: Base-Base interactions energy: -401.994 where: short stacking energy: -152.615 Base-Backbone interact. energy: 1.525 local terms energy: -203.399607 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -40.528 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: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -735.139167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.139167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.139167 (E_RNA) where: Base-Base interactions energy: -404.864 where: short stacking energy: -149.665 Base-Backbone interact. energy: 2.388 local terms energy: -206.663593 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -32.487 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: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -715.467843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.467843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.467843 (E_RNA) where: Base-Base interactions energy: -399.149 where: short stacking energy: -152.084 Base-Backbone interact. energy: 7.919 local terms energy: -198.238267 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -28.925 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: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -724.389533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.389533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.389533 (E_RNA) where: Base-Base interactions energy: -401.459 where: short stacking energy: -155.272 Base-Backbone interact. energy: 2.215 local terms energy: -199.145783 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -30.106 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: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -713.005978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.005978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.005978 (E_RNA) where: Base-Base interactions energy: -389.544 where: short stacking energy: -149.540 Base-Backbone interact. energy: 3.161 local terms energy: -200.622904 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -29.429 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: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -745.759839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.759839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.759839 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -159.618 Base-Backbone interact. energy: 0.966 local terms energy: -212.275211 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -45.491 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: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -748.716982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.716982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.716982 (E_RNA) where: Base-Base interactions energy: -415.800 where: short stacking energy: -163.535 Base-Backbone interact. energy: 2.615 local terms energy: -209.531451 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -33.995 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: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -732.613896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.613896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.613896 (E_RNA) where: Base-Base interactions energy: -402.213 where: short stacking energy: -158.720 Base-Backbone interact. energy: 4.637 local terms energy: -209.037262 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -47.011 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: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -742.712093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.712093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.712093 (E_RNA) where: Base-Base interactions energy: -418.512 where: short stacking energy: -158.933 Base-Backbone interact. energy: 3.856 local terms energy: -202.056113 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -44.181 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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -720.082009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.082009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.082009 (E_RNA) where: Base-Base interactions energy: -395.233 where: short stacking energy: -149.546 Base-Backbone interact. energy: 5.500 local terms energy: -204.348684 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -33.904 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) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -724.000913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.000913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.000913 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -148.021 Base-Backbone interact. energy: 8.085 local terms energy: -204.840005 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -42.300 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: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -736.740030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.740030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.740030 (E_RNA) where: Base-Base interactions energy: -403.172 where: short stacking energy: -157.678 Base-Backbone interact. energy: 1.737 local terms energy: -209.304537 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -44.418 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: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -719.671467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.671467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671467 (E_RNA) where: Base-Base interactions energy: -392.290 where: short stacking energy: -148.589 Base-Backbone interact. energy: 1.614 local terms energy: -202.995529 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -39.581 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -717.181828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.181828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.181828 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -151.973 Base-Backbone interact. energy: 6.973 local terms energy: -203.593080 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -43.603 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: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -718.011314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.011314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.011314 (E_RNA) where: Base-Base interactions energy: -389.329 where: short stacking energy: -148.011 Base-Backbone interact. energy: 4.096 local terms energy: -206.779073 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -31.343 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: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -751.956690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.956690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.956690 (E_RNA) where: Base-Base interactions energy: -417.212 where: short stacking energy: -160.984 Base-Backbone interact. energy: 3.158 local terms energy: -211.902337 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -33.488 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: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -741.305194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.305194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.305194 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -163.558 Base-Backbone interact. energy: 1.935 local terms energy: -206.401375 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -29.547 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: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -734.739201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.739201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.739201 (E_RNA) where: Base-Base interactions energy: -403.392 where: short stacking energy: -155.671 Base-Backbone interact. energy: 1.765 local terms energy: -207.112538 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -45.009 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: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -739.005988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.005988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.005988 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -153.737 Base-Backbone interact. energy: 5.095 local terms energy: -205.765496 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -44.183 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: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -723.995926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.995926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.995926 (E_RNA) where: Base-Base interactions energy: -404.353 where: short stacking energy: -150.812 Base-Backbone interact. energy: 8.172 local terms energy: -201.815752 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -40.913 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: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -720.580937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.580937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.580937 (E_RNA) where: Base-Base interactions energy: -394.307 where: short stacking energy: -152.705 Base-Backbone interact. energy: 1.650 local terms energy: -201.923754 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -33.024 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: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -729.474340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.474340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.474340 (E_RNA) where: Base-Base interactions energy: -397.790 where: short stacking energy: -157.198 Base-Backbone interact. energy: 1.801 local terms energy: -207.485498 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -45.835 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: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -726.970720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.970720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970720 (E_RNA) where: Base-Base interactions energy: -403.458 where: short stacking energy: -149.979 Base-Backbone interact. energy: 3.353 local terms energy: -200.866683 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -27.359 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: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -723.724590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.724590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.724590 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -148.369 Base-Backbone interact. energy: 7.674 local terms energy: -194.570766 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -38.536 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -713.048142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.048142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048142 (E_RNA) where: Base-Base interactions energy: -391.105 where: short stacking energy: -147.897 Base-Backbone interact. energy: 3.246 local terms energy: -199.188915 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -43.561 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: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -749.777957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.777957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.777957 (E_RNA) where: Base-Base interactions energy: -417.666 where: short stacking energy: -162.745 Base-Backbone interact. energy: 2.200 local terms energy: -208.311836 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -45.298 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: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -746.153235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.153235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.153235 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -162.219 Base-Backbone interact. energy: 0.436 local terms energy: -206.183491 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -29.429 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: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -732.333277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.333277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.333277 (E_RNA) where: Base-Base interactions energy: -398.494 where: short stacking energy: -157.650 Base-Backbone interact. energy: 1.551 local terms energy: -209.390039 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -33.307 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: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -737.015518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.015518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.015518 (E_RNA) where: Base-Base interactions energy: -404.241 where: short stacking energy: -153.842 Base-Backbone interact. energy: 5.540 local terms energy: -212.314848 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -34.259 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: 353 Temperature: 1.100000 Total energy: -727.669250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.669250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.669250 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -155.748 Base-Backbone interact. energy: 1.649 local terms energy: -199.254714 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -44.257 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: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -734.013545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.013545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.013545 (E_RNA) where: Base-Base interactions energy: -406.269 where: short stacking energy: -157.954 Base-Backbone interact. energy: 1.852 local terms energy: -203.595963 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -45.184 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: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -725.753217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.753217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.753217 (E_RNA) where: Base-Base interactions energy: -395.098 where: short stacking energy: -148.154 Base-Backbone interact. energy: 3.670 local terms energy: -208.325129 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -42.071 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: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -727.148547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.148547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.148547 (E_RNA) where: Base-Base interactions energy: -400.987 where: short stacking energy: -148.118 Base-Backbone interact. energy: 1.956 local terms energy: -202.117116 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -39.304 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: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -718.445824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.445824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.445824 (E_RNA) where: Base-Base interactions energy: -393.217 where: short stacking energy: -153.786 Base-Backbone interact. energy: 8.627 local terms energy: -207.855893 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -44.227 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: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -720.258720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.258720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.258720 (E_RNA) where: Base-Base interactions energy: -393.523 where: short stacking energy: -150.819 Base-Backbone interact. energy: 1.639 local terms energy: -202.374862 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -42.546 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: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -748.118873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.118873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.118873 (E_RNA) where: Base-Base interactions energy: -419.012 where: short stacking energy: -163.445 Base-Backbone interact. energy: 2.398 local terms energy: -205.504858 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -29.994 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: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -748.275394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.275394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.275394 (E_RNA) where: Base-Base interactions energy: -414.793 where: short stacking energy: -157.648 Base-Backbone interact. energy: 4.080 local terms energy: -211.562343 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -33.044 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: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -741.113046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.113046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.113046 (E_RNA) where: Base-Base interactions energy: -412.056 where: short stacking energy: -157.954 Base-Backbone interact. energy: 4.440 local terms energy: -207.496805 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -33.049 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: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -745.451022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.451022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.451022 (E_RNA) where: Base-Base interactions energy: -416.747 where: short stacking energy: -156.245 Base-Backbone interact. energy: 2.382 local terms energy: -205.085923 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -45.040 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: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -738.683137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.683137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.683137 (E_RNA) where: Base-Base interactions energy: -407.641 where: short stacking energy: -150.550 Base-Backbone interact. energy: 1.984 local terms energy: -207.026309 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -33.623 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: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -733.853702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.853702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.853702 (E_RNA) where: Base-Base interactions energy: -407.984 where: short stacking energy: -150.232 Base-Backbone interact. energy: 3.314 local terms energy: -203.183876 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -44.914 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: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -730.899466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.899466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.899466 (E_RNA) where: Base-Base interactions energy: -407.913 where: short stacking energy: -152.594 Base-Backbone interact. energy: 2.876 local terms energy: -199.863124 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -42.006 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -715.523151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.523151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.523151 (E_RNA) where: Base-Base interactions energy: -395.093 where: short stacking energy: -154.831 Base-Backbone interact. energy: 2.820 local terms energy: -197.249811 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -39.359 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -714.927328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.927328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.927328 (E_RNA) where: Base-Base interactions energy: -394.552 where: short stacking energy: -150.179 Base-Backbone interact. energy: 4.640 local terms energy: -199.015106 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -39.286 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: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -724.035083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.035083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.035083 (E_RNA) where: Base-Base interactions energy: -404.159 where: short stacking energy: -156.608 Base-Backbone interact. energy: 8.072 local terms energy: -201.947678 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -30.229 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: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -753.353925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.353925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.353925 (E_RNA) where: Base-Base interactions energy: -419.522 where: short stacking energy: -155.402 Base-Backbone interact. energy: 3.005 local terms energy: -210.836628 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -33.219 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: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -744.851012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.851012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.851012 (E_RNA) where: Base-Base interactions energy: -408.496 where: short stacking energy: -158.367 Base-Backbone interact. energy: 0.635 local terms energy: -210.990737 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -46.657 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: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -743.922090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.922090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.922090 (E_RNA) where: Base-Base interactions energy: -408.481 where: short stacking energy: -160.135 Base-Backbone interact. energy: 2.109 local terms energy: -211.550902 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -45.727 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: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -735.205676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.205676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.205676 (E_RNA) where: Base-Base interactions energy: -410.788 where: short stacking energy: -153.798 Base-Backbone interact. energy: 3.834 local terms energy: -202.251954 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -42.867 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: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -727.467464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.467464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.467464 (E_RNA) where: Base-Base interactions energy: -393.916 where: short stacking energy: -143.636 Base-Backbone interact. energy: 1.933 local terms energy: -209.483961 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -32.917 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: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -726.336726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.336726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.336726 (E_RNA) where: Base-Base interactions energy: -397.677 where: short stacking energy: -157.399 Base-Backbone interact. energy: 0.524 local terms energy: -203.183182 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -33.862 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: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -732.504266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.504266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.504266 (E_RNA) where: Base-Base interactions energy: -403.652 where: short stacking energy: -153.843 Base-Backbone interact. energy: 2.059 local terms energy: -204.911399 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -30.069 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: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -728.665119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.665119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.665119 (E_RNA) where: Base-Base interactions energy: -403.652 where: short stacking energy: -155.176 Base-Backbone interact. energy: 4.851 local terms energy: -203.863984 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -45.155 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: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -717.640436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.640436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.640436 (E_RNA) where: Base-Base interactions energy: -388.622 where: short stacking energy: -150.572 Base-Backbone interact. energy: 2.209 local terms energy: -205.227327 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -42.791 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: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -725.240081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.240081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.240081 (E_RNA) where: Base-Base interactions energy: -403.864 where: short stacking energy: -156.227 Base-Backbone interact. energy: 3.683 local terms energy: -199.059055 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -45.078 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: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -737.425638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.425638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.425638 (E_RNA) where: Base-Base interactions energy: -406.313 where: short stacking energy: -158.932 Base-Backbone interact. energy: 3.229 local terms energy: -208.341249 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -45.959 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: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -749.046713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.046713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.046713 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -162.448 Base-Backbone interact. energy: 1.989 local terms energy: -206.520092 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -33.963 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: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -744.017052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.017052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.017052 (E_RNA) where: Base-Base interactions energy: -416.234 where: short stacking energy: -157.790 Base-Backbone interact. energy: 3.754 local terms energy: -205.536310 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -32.100 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: 356 Temperature: 1.050000 Total energy: -736.259939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.259939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.259939 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -152.080 Base-Backbone interact. energy: 1.988 local terms energy: -202.836779 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -31.335 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: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -742.115622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.115622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.115622 (E_RNA) where: Base-Base interactions energy: -408.658 where: short stacking energy: -158.854 Base-Backbone interact. energy: 2.039 local terms energy: -209.496812 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -45.885 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: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -723.080545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.080545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.080545 (E_RNA) where: Base-Base interactions energy: -396.027 where: short stacking energy: -151.487 Base-Backbone interact. energy: 1.981 local terms energy: -203.033955 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -32.486 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: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -733.162470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.162470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.162470 (E_RNA) where: Base-Base interactions energy: -403.913 where: short stacking energy: -160.380 Base-Backbone interact. energy: 1.378 local terms energy: -204.627515 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -31.854 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: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -719.726234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.726234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.726234 (E_RNA) where: Base-Base interactions energy: -394.521 where: short stacking energy: -149.650 Base-Backbone interact. energy: 3.648 local terms energy: -202.852975 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -39.729 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: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -721.269038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.269038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.269038 (E_RNA) where: Base-Base interactions energy: -407.284 where: short stacking energy: -155.838 Base-Backbone interact. energy: 8.704 local terms energy: -196.689430 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -31.678 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: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -717.750374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.750374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.350374 (E_RNA) where: Base-Base interactions energy: -398.282 where: short stacking energy: -150.231 Base-Backbone interact. energy: 2.202 local terms energy: -199.270396 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -40.095 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: 357 Temperature: 0.900000 Total energy: -732.553384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.553384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.553384 (E_RNA) where: Base-Base interactions energy: -405.955 where: short stacking energy: -157.222 Base-Backbone interact. energy: 2.709 local terms energy: -203.308103 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -32.173 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: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -747.980948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.980948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.980948 (E_RNA) where: Base-Base interactions energy: -409.818 where: short stacking energy: -158.756 Base-Backbone interact. energy: 1.790 local terms energy: -213.952700 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -46.808 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: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -746.810073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.810073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.810073 (E_RNA) where: Base-Base interactions energy: -417.485 where: short stacking energy: -164.048 Base-Backbone interact. energy: 2.621 local terms energy: -205.946288 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -30.331 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: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -743.875900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.875900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.875900 (E_RNA) where: Base-Base interactions energy: -414.765 where: short stacking energy: -158.001 Base-Backbone interact. energy: 7.241 local terms energy: -210.351488 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -30.775 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: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -730.636086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.636086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.636086 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -146.614 Base-Backbone interact. energy: 2.298 local terms energy: -198.662779 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -28.699 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: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -731.024663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.024663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.024663 (E_RNA) where: Base-Base interactions energy: -408.089 where: short stacking energy: -157.169 Base-Backbone interact. energy: 7.545 local terms energy: -204.480392 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -41.688 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: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -730.117175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.117175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.117175 (E_RNA) where: Base-Base interactions energy: -407.419 where: short stacking energy: -153.178 Base-Backbone interact. energy: 1.801 local terms energy: -198.499216 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -39.788 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: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -718.692695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.692695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.692695 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -155.328 Base-Backbone interact. energy: 7.880 local terms energy: -203.776966 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -42.870 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -719.903022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.903022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.903022 (E_RNA) where: Base-Base interactions energy: -396.070 where: short stacking energy: -152.560 Base-Backbone interact. energy: 2.327 local terms energy: -200.160472 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -42.403 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: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -716.619100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.619100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.619100 (E_RNA) where: Base-Base interactions energy: -398.571 where: short stacking energy: -146.793 Base-Backbone interact. energy: 1.762 local terms energy: -193.810373 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -39.457 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: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -748.178999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.178999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.178999 (E_RNA) where: Base-Base interactions energy: -415.245 where: short stacking energy: -161.976 Base-Backbone interact. energy: 1.907 local terms energy: -208.841646 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -45.093 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: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -745.555932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.555932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.555932 (E_RNA) where: Base-Base interactions energy: -411.117 where: short stacking energy: -156.849 Base-Backbone interact. energy: 2.342 local terms energy: -210.780382 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -45.970 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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -739.457558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.457558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.457558 (E_RNA) where: Base-Base interactions energy: -406.277 where: short stacking energy: -156.872 Base-Backbone interact. energy: 0.813 local terms energy: -207.994110 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -34.392 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: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -738.778746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.778746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.778746 (E_RNA) where: Base-Base interactions energy: -410.846 where: short stacking energy: -155.564 Base-Backbone interact. energy: 1.761 local terms energy: -203.693253 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -43.580 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -734.286465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.286465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.286465 (E_RNA) where: Base-Base interactions energy: -398.611 where: short stacking energy: -159.452 Base-Backbone interact. energy: 2.272 local terms energy: -211.946946 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -46.728 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: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -742.400115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.400115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.400115 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.068 local terms energy: -209.617642 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -33.535 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -721.101232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.101232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.101232 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -153.926 Base-Backbone interact. energy: 8.922 local terms energy: -205.769470 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -32.758 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: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -723.166969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.166969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.166969 (E_RNA) where: Base-Base interactions energy: -397.823 where: short stacking energy: -153.115 Base-Backbone interact. energy: 1.737 local terms energy: -201.081690 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -31.197 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: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -716.316843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.316843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.316843 (E_RNA) where: Base-Base interactions energy: -393.341 where: short stacking energy: -147.465 Base-Backbone interact. energy: 1.877 local terms energy: -198.853474 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -42.755 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: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -712.183393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.183393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.983393 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -145.080 Base-Backbone interact. energy: 3.844 local terms energy: -205.231267 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -751.571259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.571259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.571259 (E_RNA) where: Base-Base interactions energy: -416.047 where: short stacking energy: -161.847 Base-Backbone interact. energy: 1.580 local terms energy: -211.103945 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -45.776 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: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -739.681334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.681334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.681334 (E_RNA) where: Base-Base interactions energy: -413.960 where: short stacking energy: -153.838 Base-Backbone interact. energy: 5.290 local terms energy: -205.011892 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -31.983 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: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -738.418349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.418349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.418349 (E_RNA) where: Base-Base interactions energy: -411.762 where: short stacking energy: -156.363 Base-Backbone interact. energy: 6.530 local terms energy: -207.186699 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -729.819692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.819692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.819692 (E_RNA) where: Base-Base interactions energy: -399.164 where: short stacking energy: -158.379 Base-Backbone interact. energy: 2.678 local terms energy: -207.333379 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -34.118 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: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -736.748420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.748420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.748420 (E_RNA) where: Base-Base interactions energy: -403.147 where: short stacking energy: -157.499 Base-Backbone interact. energy: 2.790 local terms energy: -210.391065 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -45.613 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: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -733.107856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.107856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.107856 (E_RNA) where: Base-Base interactions energy: -402.354 where: short stacking energy: -162.249 Base-Backbone interact. energy: 4.985 local terms energy: -209.739127 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -33.703 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: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -735.883628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.883628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.883628 (E_RNA) where: Base-Base interactions energy: -410.052 where: short stacking energy: -157.728 Base-Backbone interact. energy: 2.779 local terms energy: -202.610829 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -26.357 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: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -722.683706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.683706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.683706 (E_RNA) where: Base-Base interactions energy: -397.417 where: short stacking energy: -149.750 Base-Backbone interact. energy: 2.128 local terms energy: -201.394784 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -42.564 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: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -715.045611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.045611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.045611 (E_RNA) where: Base-Base interactions energy: -386.755 where: short stacking energy: -150.201 Base-Backbone interact. energy: 1.941 local terms energy: -204.232351 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -40.410 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: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -715.085588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.085588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.085588 (E_RNA) where: Base-Base interactions energy: -390.340 where: short stacking energy: -147.526 Base-Backbone interact. energy: 1.910 local terms energy: -200.654674 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -26.635 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: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -742.444381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.444381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.444381 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -158.045 Base-Backbone interact. energy: 8.528 local terms energy: -204.193142 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -33.173 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: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -745.401393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.401393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.401393 (E_RNA) where: Base-Base interactions energy: -415.064 where: short stacking energy: -160.508 Base-Backbone interact. energy: 2.072 local terms energy: -206.409131 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -43.802 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: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -735.611271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.611271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.611271 (E_RNA) where: Base-Base interactions energy: -410.172 where: short stacking energy: -162.874 Base-Backbone interact. energy: 2.090 local terms energy: -201.529074 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -30.222 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: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -725.715404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.715404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.715404 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -155.797 Base-Backbone interact. energy: 3.518 local terms energy: -199.903951 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -41.194 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: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -734.027347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.027347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.027347 (E_RNA) where: Base-Base interactions energy: -408.075 where: short stacking energy: -160.340 Base-Backbone interact. energy: 4.102 local terms energy: -204.055015 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -28.913 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: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -732.038890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.038890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.038890 (E_RNA) where: Base-Base interactions energy: -405.557 where: short stacking energy: -160.835 Base-Backbone interact. energy: 3.111 local terms energy: -203.592526 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -30.479 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: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -719.985819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.985819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985819 (E_RNA) where: Base-Base interactions energy: -391.830 where: short stacking energy: -152.654 Base-Backbone interact. energy: 1.895 local terms energy: -204.050817 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -42.874 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: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -723.829022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.829022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.829022 (E_RNA) where: Base-Base interactions energy: -396.569 where: short stacking energy: -153.318 Base-Backbone interact. energy: 0.569 local terms energy: -201.828763 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -33.217 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: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -721.040579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.040579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.040579 (E_RNA) where: Base-Base interactions energy: -397.973 where: short stacking energy: -145.590 Base-Backbone interact. energy: 2.183 local terms energy: -199.250600 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -32.383 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: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -716.225034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.225034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.225034 (E_RNA) where: Base-Base interactions energy: -398.886 where: short stacking energy: -151.483 Base-Backbone interact. energy: 7.636 local terms energy: -198.975287 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -42.988 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: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -742.895882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.895882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.895882 (E_RNA) where: Base-Base interactions energy: -413.082 where: short stacking energy: -162.792 Base-Backbone interact. energy: 7.809 local terms energy: -211.622959 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -45.584 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: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -749.678075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.678075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.678075 (E_RNA) where: Base-Base interactions energy: -415.359 where: short stacking energy: -155.486 Base-Backbone interact. energy: 4.941 local terms energy: -213.259893 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -46.080 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: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -745.070254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.070254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.070254 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.502 local terms energy: -208.390917 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -45.660 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: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -737.829485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.829485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.829485 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -160.217 Base-Backbone interact. energy: 0.832 local terms energy: -206.024512 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -33.382 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: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -731.307028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.307028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.307028 (E_RNA) where: Base-Base interactions energy: -405.745 where: short stacking energy: -158.221 Base-Backbone interact. energy: 2.494 local terms energy: -202.055112 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -31.197 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: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -726.144971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.144971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.144971 (E_RNA) where: Base-Base interactions energy: -406.954 where: short stacking energy: -161.609 Base-Backbone interact. energy: 4.475 local terms energy: -197.665340 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -25.775 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: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -735.530078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.530078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.530078 (E_RNA) where: Base-Base interactions energy: -404.946 where: short stacking energy: -147.395 Base-Backbone interact. energy: 3.466 local terms energy: -208.049814 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -43.280 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: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -730.227622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.227622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.227622 (E_RNA) where: Base-Base interactions energy: -407.139 where: short stacking energy: -159.189 Base-Backbone interact. energy: 1.718 local terms energy: -198.807324 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -30.850 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: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -718.299186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.299186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.299186 (E_RNA) where: Base-Base interactions energy: -393.952 where: short stacking energy: -153.729 Base-Backbone interact. energy: 1.927 local terms energy: -200.274593 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -30.527 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: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -725.000415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.000415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.000415 (E_RNA) where: Base-Base interactions energy: -396.721 where: short stacking energy: -149.634 Base-Backbone interact. energy: 1.663 local terms energy: -203.941784 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -42.458 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: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -748.872667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.872667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.872667 (E_RNA) where: Base-Base interactions energy: -411.558 where: short stacking energy: -158.420 Base-Backbone interact. energy: 1.801 local terms energy: -213.115011 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -44.364 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: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -739.043951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.043951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.043951 (E_RNA) where: Base-Base interactions energy: -408.795 where: short stacking energy: -156.547 Base-Backbone interact. energy: 2.071 local terms energy: -206.320494 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -45.881 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: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -740.054318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.054318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.054318 (E_RNA) where: Base-Base interactions energy: -407.947 where: short stacking energy: -156.304 Base-Backbone interact. energy: 3.221 local terms energy: -209.328489 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -45.492 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: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -728.184800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.184800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.184800 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -157.343 Base-Backbone interact. energy: 1.962 local terms energy: -208.471788 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -43.749 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: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -736.589459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.589459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.589459 (E_RNA) where: Base-Base interactions energy: -407.618 where: short stacking energy: -156.200 Base-Backbone interact. energy: 1.377 local terms energy: -204.348769 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -32.613 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: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -721.204737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.204737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.204737 (E_RNA) where: Base-Base interactions energy: -393.583 where: short stacking energy: -149.382 Base-Backbone interact. energy: 7.744 local terms energy: -209.365555 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -45.996 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: 362 Temperature: 1.200000 Total energy: -729.220057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.220057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.220057 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -147.614 Base-Backbone interact. energy: 3.392 local terms energy: -204.274406 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -32.189 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -724.026458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.026458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.026458 (E_RNA) where: Base-Base interactions energy: -390.884 where: short stacking energy: -149.303 Base-Backbone interact. energy: 2.598 local terms energy: -209.740806 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -30.798 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: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -717.303994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.303994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.303994 (E_RNA) where: Base-Base interactions energy: -390.599 where: short stacking energy: -144.629 Base-Backbone interact. energy: 1.320 local terms energy: -202.025324 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -38.244 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: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -714.134882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.134882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934882 (E_RNA) where: Base-Base interactions energy: -387.790 where: short stacking energy: -149.917 Base-Backbone interact. energy: 2.159 local terms energy: -204.304430 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -742.271126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.271126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.271126 (E_RNA) where: Base-Base interactions energy: -411.413 where: short stacking energy: -157.203 Base-Backbone interact. energy: 2.584 local terms energy: -207.442062 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -44.857 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: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -741.014156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.014156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.014156 (E_RNA) where: Base-Base interactions energy: -409.364 where: short stacking energy: -157.068 Base-Backbone interact. energy: 1.757 local terms energy: -207.406927 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -45.250 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: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -731.855012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.855012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.855012 (E_RNA) where: Base-Base interactions energy: -394.747 where: short stacking energy: -156.466 Base-Backbone interact. energy: 0.868 local terms energy: -211.975806 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -35.171 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: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -739.132488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.132488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.132488 (E_RNA) where: Base-Base interactions energy: -411.667 where: short stacking energy: -155.879 Base-Backbone interact. energy: 4.610 local terms energy: -206.075438 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -41.998 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: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -725.863156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.863156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.863156 (E_RNA) where: Base-Base interactions energy: -391.057 where: short stacking energy: -152.971 Base-Backbone interact. energy: 1.818 local terms energy: -210.624782 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -33.721 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: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -725.714814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.714814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.714814 (E_RNA) where: Base-Base interactions energy: -401.642 where: short stacking energy: -145.896 Base-Backbone interact. energy: 1.924 local terms energy: -199.996017 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -43.165 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: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -715.035460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.035460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.035460 (E_RNA) where: Base-Base interactions energy: -391.867 where: short stacking energy: -144.969 Base-Backbone interact. energy: 7.746 local terms energy: -204.914475 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -39.298 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: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -724.660541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.660541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.660541 (E_RNA) where: Base-Base interactions energy: -399.996 where: short stacking energy: -156.178 Base-Backbone interact. energy: 3.709 local terms energy: -202.373200 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -43.535 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: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -719.558665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.558665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.558665 (E_RNA) where: Base-Base interactions energy: -398.574 where: short stacking energy: -157.767 Base-Backbone interact. energy: 2.599 local terms energy: -197.583806 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -41.895 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: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -715.210702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.210702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.210702 (E_RNA) where: Base-Base interactions energy: -397.469 where: short stacking energy: -160.309 Base-Backbone interact. energy: 7.870 local terms energy: -199.611913 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -27.155 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: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -744.246986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.246986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.246986 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -155.933 Base-Backbone interact. energy: 3.204 local terms energy: -207.815978 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -43.979 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: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -745.997550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.997550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.997550 (E_RNA) where: Base-Base interactions energy: -415.608 where: short stacking energy: -162.495 Base-Backbone interact. energy: 2.402 local terms energy: -206.791925 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -46.063 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: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -742.428520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.428520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.428520 (E_RNA) where: Base-Base interactions energy: -409.926 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.076 local terms energy: -206.426228 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -45.622 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: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -735.373758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.373758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.373758 (E_RNA) where: Base-Base interactions energy: -403.143 where: short stacking energy: -160.077 Base-Backbone interact. energy: 1.767 local terms energy: -207.997517 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -30.764 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: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -738.361978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.361978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.361978 (E_RNA) where: Base-Base interactions energy: -408.228 where: short stacking energy: -162.141 Base-Backbone interact. energy: 0.781 local terms energy: -204.914977 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -33.735 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: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -726.747362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.747362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.747362 (E_RNA) where: Base-Base interactions energy: -397.333 where: short stacking energy: -158.280 Base-Backbone interact. energy: 2.267 local terms energy: -205.681458 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -46.251 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: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -721.100150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.100150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.100150 (E_RNA) where: Base-Base interactions energy: -398.924 where: short stacking energy: -153.727 Base-Backbone interact. energy: 7.635 local terms energy: -203.811314 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -31.930 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: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -720.880418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.880418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.880418 (E_RNA) where: Base-Base interactions energy: -402.580 where: short stacking energy: -152.005 Base-Backbone interact. energy: 2.966 local terms energy: -195.266372 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -42.632 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: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -727.519984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.519984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519984 (E_RNA) where: Base-Base interactions energy: -415.227 where: short stacking energy: -151.366 Base-Backbone interact. energy: 8.833 local terms energy: -195.126185 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -43.022 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: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -720.510679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.510679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.510679 (E_RNA) where: Base-Base interactions energy: -394.212 where: short stacking energy: -147.402 Base-Backbone interact. energy: 2.187 local terms energy: -202.485785 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -29.597 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: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -735.894470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.894470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.894470 (E_RNA) where: Base-Base interactions energy: -401.815 where: short stacking energy: -158.909 Base-Backbone interact. energy: 5.123 local terms energy: -213.202750 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -48.679 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: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -745.575597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.575597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.575597 (E_RNA) where: Base-Base interactions energy: -409.767 where: short stacking energy: -157.993 Base-Backbone interact. energy: 0.800 local terms energy: -210.608593 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -46.704 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: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -734.250938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.250938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.250938 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -164.596 Base-Backbone interact. energy: 3.120 local terms energy: -200.662980 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -41.239 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: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -743.100500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.100500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.100500 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -153.195 Base-Backbone interact. energy: 1.359 local terms energy: -207.228736 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -34.976 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: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -728.906732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.906732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.906732 (E_RNA) where: Base-Base interactions energy: -401.788 where: short stacking energy: -163.030 Base-Backbone interact. energy: 2.079 local terms energy: -203.198022 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -46.961 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: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -736.894599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.894599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.894599 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -155.022 Base-Backbone interact. energy: 3.792 local terms energy: -210.487188 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -45.015 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -720.507564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.507564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.507564 (E_RNA) where: Base-Base interactions energy: -391.301 where: short stacking energy: -155.071 Base-Backbone interact. energy: 1.913 local terms energy: -205.120233 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -41.292 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: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -735.230150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.230150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.230150 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -153.979 Base-Backbone interact. energy: 7.112 local terms energy: -197.691772 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -32.340 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: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -728.121672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.121672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.121672 (E_RNA) where: Base-Base interactions energy: -409.930 where: short stacking energy: -155.902 Base-Backbone interact. energy: 7.682 local terms energy: -199.874200 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -41.382 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: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -719.685255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.685255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.685255 (E_RNA) where: Base-Base interactions energy: -399.529 where: short stacking energy: -157.186 Base-Backbone interact. energy: 9.270 local terms energy: -203.426923 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -44.904 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: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -746.798650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.798650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.798650 (E_RNA) where: Base-Base interactions energy: -414.348 where: short stacking energy: -157.648 Base-Backbone interact. energy: 3.431 local terms energy: -209.881684 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -31.517 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: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -741.225864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.225864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.225864 (E_RNA) where: Base-Base interactions energy: -411.336 where: short stacking energy: -160.176 Base-Backbone interact. energy: 7.884 local terms energy: -211.773824 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -34.400 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: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -737.886746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.886746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.886746 (E_RNA) where: Base-Base interactions energy: -407.727 where: short stacking energy: -159.507 Base-Backbone interact. energy: 2.175 local terms energy: -206.334449 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -44.909 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: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -731.657073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.657073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.657073 (E_RNA) where: Base-Base interactions energy: -398.204 where: short stacking energy: -157.455 Base-Backbone interact. energy: 2.768 local terms energy: -210.220891 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -34.321 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: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -736.803361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.803361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.803361 (E_RNA) where: Base-Base interactions energy: -411.933 where: short stacking energy: -159.758 Base-Backbone interact. energy: 2.188 local terms energy: -201.057669 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -31.609 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: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -745.433002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.433002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.433002 (E_RNA) where: Base-Base interactions energy: -415.504 where: short stacking energy: -153.803 Base-Backbone interact. energy: 1.798 local terms energy: -205.727586 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -43.091 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: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -732.807726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.807726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.807726 (E_RNA) where: Base-Base interactions energy: -410.906 where: short stacking energy: -154.092 Base-Backbone interact. energy: 7.816 local terms energy: -203.717739 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -33.765 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: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -731.075322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.075322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.075322 (E_RNA) where: Base-Base interactions energy: -406.952 where: short stacking energy: -148.948 Base-Backbone interact. energy: 1.683 local terms energy: -199.807054 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -43.200 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: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -721.117423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.117423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.117423 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -157.289 Base-Backbone interact. energy: 1.939 local terms energy: -203.662766 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -33.779 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: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -717.707356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.707356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.707356 (E_RNA) where: Base-Base interactions energy: -389.539 where: short stacking energy: -146.177 Base-Backbone interact. energy: 1.607 local terms energy: -203.775699 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -42.495 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: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -747.328395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.328395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.328395 (E_RNA) where: Base-Base interactions energy: -413.958 where: short stacking energy: -158.491 Base-Backbone interact. energy: 1.405 local terms energy: -208.775308 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -42.838 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: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -747.027332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.027332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.027332 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -162.454 Base-Backbone interact. energy: 1.847 local terms energy: -205.557595 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -31.250 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: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -739.040660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.040660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.040660 (E_RNA) where: Base-Base interactions energy: -405.265 where: short stacking energy: -155.811 Base-Backbone interact. energy: 2.064 local terms energy: -209.840214 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -46.008 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: 367 Temperature: 1.050000 Total energy: -726.791933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.791933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.791933 (E_RNA) where: Base-Base interactions energy: -402.719 where: short stacking energy: -161.494 Base-Backbone interact. energy: 1.419 local terms energy: -199.491251 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -44.427 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: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -724.922613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.922613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.922613 (E_RNA) where: Base-Base interactions energy: -395.915 where: short stacking energy: -152.193 Base-Backbone interact. energy: 2.852 local terms energy: -205.859517 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -42.072 flat angles P-C4'-P energy: -31.946 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: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -735.663769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.663769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.663769 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -149.955 Base-Backbone interact. energy: 3.577 local terms energy: -204.634372 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -30.688 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: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -728.600965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.600965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.600965 (E_RNA) where: Base-Base interactions energy: -399.400 where: short stacking energy: -150.612 Base-Backbone interact. energy: 0.435 local terms energy: -203.635755 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -33.822 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: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -734.693763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.693763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.693763 (E_RNA) where: Base-Base interactions energy: -402.778 where: short stacking energy: -159.942 Base-Backbone interact. energy: 1.265 local terms energy: -207.180628 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -32.351 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: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -735.693904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.693904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.693904 (E_RNA) where: Base-Base interactions energy: -403.967 where: short stacking energy: -153.995 Base-Backbone interact. energy: 1.111 local terms energy: -206.837694 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -45.671 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: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -713.060742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.060742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.060742 (E_RNA) where: Base-Base interactions energy: -394.009 where: short stacking energy: -153.447 Base-Backbone interact. energy: 5.686 local terms energy: -198.737847 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -30.995 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: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -746.866359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.866359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.866359 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -156.401 Base-Backbone interact. energy: 1.473 local terms energy: -209.195138 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -44.933 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: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -746.024122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.024122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.024122 (E_RNA) where: Base-Base interactions energy: -413.585 where: short stacking energy: -157.508 Base-Backbone interact. energy: 0.845 local terms energy: -207.284248 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -43.208 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: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -731.657860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.657860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.657860 (E_RNA) where: Base-Base interactions energy: -406.847 where: short stacking energy: -151.931 Base-Backbone interact. energy: 7.530 local terms energy: -206.340583 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -38.884 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: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -746.044425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.044425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.044425 (E_RNA) where: Base-Base interactions energy: -410.908 where: short stacking energy: -160.601 Base-Backbone interact. energy: 2.665 local terms energy: -211.800723 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -45.312 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: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -741.557647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.557647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.557647 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -161.492 Base-Backbone interact. energy: 1.453 local terms energy: -211.334271 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -32.990 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: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -729.320438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.320438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.320438 (E_RNA) where: Base-Base interactions energy: -401.432 where: short stacking energy: -156.890 Base-Backbone interact. energy: 2.399 local terms energy: -204.287470 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -41.392 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: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -731.808072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.808072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.808072 (E_RNA) where: Base-Base interactions energy: -404.514 where: short stacking energy: -161.536 Base-Backbone interact. energy: 5.643 local terms energy: -206.937713 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -46.418 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: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -718.227976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.227976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.027976 (E_RNA) where: Base-Base interactions energy: -396.039 where: short stacking energy: -154.372 Base-Backbone interact. energy: 5.898 local terms energy: -203.886643 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -719.639550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.639550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.639550 (E_RNA) where: Base-Base interactions energy: -396.444 where: short stacking energy: -153.162 Base-Backbone interact. energy: 1.594 local terms energy: -198.789340 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -42.464 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: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -724.506394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.506394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.506394 (E_RNA) where: Base-Base interactions energy: -400.948 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.531 local terms energy: -197.027645 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -42.393 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: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -752.845394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.845394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.845394 (E_RNA) where: Base-Base interactions energy: -420.147 where: short stacking energy: -156.503 Base-Backbone interact. energy: 2.161 local terms energy: -208.859832 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -44.627 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: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -737.854041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.854041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.854041 (E_RNA) where: Base-Base interactions energy: -412.705 where: short stacking energy: -154.332 Base-Backbone interact. energy: 7.696 local terms energy: -206.845039 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -43.413 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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -737.671825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.671825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.671825 (E_RNA) where: Base-Base interactions energy: -410.291 where: short stacking energy: -154.409 Base-Backbone interact. energy: 6.349 local terms energy: -207.729968 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -44.595 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: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -733.202080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.202080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.202080 (E_RNA) where: Base-Base interactions energy: -408.769 where: short stacking energy: -157.551 Base-Backbone interact. energy: 8.349 local terms energy: -206.781190 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -43.086 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: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -735.417049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.417049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.417049 (E_RNA) where: Base-Base interactions energy: -408.641 where: short stacking energy: -158.205 Base-Backbone interact. energy: 2.898 local terms energy: -203.674176 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -44.865 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: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -727.090097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.090097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.890097 (E_RNA) where: Base-Base interactions energy: -398.937 where: short stacking energy: -153.788 Base-Backbone interact. energy: 1.755 local terms energy: -205.707494 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -722.908545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.908545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.908545 (E_RNA) where: Base-Base interactions energy: -397.093 where: short stacking energy: -153.014 Base-Backbone interact. energy: 1.498 local terms energy: -201.312883 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -713.887774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.887774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.887774 (E_RNA) where: Base-Base interactions energy: -390.949 where: short stacking energy: -144.169 Base-Backbone interact. energy: 1.786 local terms energy: -198.725420 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -40.497 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: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -716.073193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.073193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.073193 (E_RNA) where: Base-Base interactions energy: -393.659 where: short stacking energy: -151.542 Base-Backbone interact. energy: 5.496 local terms energy: -201.910008 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -43.085 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: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -716.997028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.997028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.997028 (E_RNA) where: Base-Base interactions energy: -392.595 where: short stacking energy: -149.878 Base-Backbone interact. energy: 3.481 local terms energy: -201.883136 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -29.953 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: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -742.018685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.018685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.018685 (E_RNA) where: Base-Base interactions energy: -407.553 where: short stacking energy: -156.214 Base-Backbone interact. energy: 1.736 local terms energy: -210.201663 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -45.474 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: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -752.566814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.566814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.566814 (E_RNA) where: Base-Base interactions energy: -421.603 where: short stacking energy: -157.407 Base-Backbone interact. energy: 1.742 local terms energy: -206.705917 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -32.060 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: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -737.658040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.658040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.658040 (E_RNA) where: Base-Base interactions energy: -405.841 where: short stacking energy: -161.455 Base-Backbone interact. energy: 1.912 local terms energy: -207.729195 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -46.840 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -738.042154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.042154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.042154 (E_RNA) where: Base-Base interactions energy: -409.696 where: short stacking energy: -159.608 Base-Backbone interact. energy: 2.165 local terms energy: -204.511353 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -47.211 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: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -727.569297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.569297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.569297 (E_RNA) where: Base-Base interactions energy: -398.395 where: short stacking energy: -151.075 Base-Backbone interact. energy: 1.777 local terms energy: -204.950958 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -33.303 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: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -723.134305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.134305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.134305 (E_RNA) where: Base-Base interactions energy: -395.122 where: short stacking energy: -150.727 Base-Backbone interact. energy: 3.129 local terms energy: -205.141446 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -32.518 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: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -726.817445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.817445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.817445 (E_RNA) where: Base-Base interactions energy: -400.411 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.317 local terms energy: -200.089738 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -45.511 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: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -715.397849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.397849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.397849 (E_RNA) where: Base-Base interactions energy: -392.606 where: short stacking energy: -153.729 Base-Backbone interact. energy: 4.965 local terms energy: -201.756905 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -34.672 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: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -725.085571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.085571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.085571 (E_RNA) where: Base-Base interactions energy: -394.191 where: short stacking energy: -151.238 Base-Backbone interact. energy: 1.950 local terms energy: -206.844902 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -45.576 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -723.825609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.825609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.825609 (E_RNA) where: Base-Base interactions energy: -404.847 where: short stacking energy: -153.748 Base-Backbone interact. energy: 2.407 local terms energy: -195.385340 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -29.153 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: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -745.075512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.075512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.875512 (E_RNA) where: Base-Base interactions energy: -415.922 where: short stacking energy: -163.730 Base-Backbone interact. energy: 2.045 local terms energy: -206.998137 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -750.858737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.858737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.858737 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -156.916 Base-Backbone interact. energy: 1.392 local terms energy: -206.116220 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -31.487 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: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -739.355416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.355416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.355416 (E_RNA) where: Base-Base interactions energy: -403.246 where: short stacking energy: -162.791 Base-Backbone interact. energy: 2.011 local terms energy: -212.120747 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: -126.000 (S_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: -742.287321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.287321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.287321 (E_RNA) where: Base-Base interactions energy: -413.890 where: short stacking energy: -154.561 Base-Backbone interact. energy: 1.766 local terms energy: -204.163102 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -32.103 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: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -737.859075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.859075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.859075 (E_RNA) where: Base-Base interactions energy: -410.574 where: short stacking energy: -160.277 Base-Backbone interact. energy: 1.560 local terms energy: -202.844399 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -32.161 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: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -724.850706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.850706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.850706 (E_RNA) where: Base-Base interactions energy: -408.939 where: short stacking energy: -150.673 Base-Backbone interact. energy: 8.192 local terms energy: -198.103232 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -27.146 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: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -720.401370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.401370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.401370 (E_RNA) where: Base-Base interactions energy: -394.891 where: short stacking energy: -151.959 Base-Backbone interact. energy: 1.454 local terms energy: -200.964342 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -39.734 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: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -735.054888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.054888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.054888 (E_RNA) where: Base-Base interactions energy: -415.442 where: short stacking energy: -156.497 Base-Backbone interact. energy: 5.137 local terms energy: -198.750599 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -45.880 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: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -735.237686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.237686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.237686 (E_RNA) where: Base-Base interactions energy: -414.266 where: short stacking energy: -152.135 Base-Backbone interact. energy: 4.624 local terms energy: -199.595190 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -29.569 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -719.788559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.788559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.788559 (E_RNA) where: Base-Base interactions energy: -400.620 where: short stacking energy: -149.803 Base-Backbone interact. energy: 3.792 local terms energy: -196.960750 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -39.619 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: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -753.337512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.337512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.337512 (E_RNA) where: Base-Base interactions energy: -418.872 where: short stacking energy: -156.142 Base-Backbone interact. energy: 1.809 local terms energy: -210.274320 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -35.619 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: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -742.819506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.819506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.819506 (E_RNA) where: Base-Base interactions energy: -408.696 where: short stacking energy: -162.397 Base-Backbone interact. energy: 1.072 local terms energy: -209.196062 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -33.446 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: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -736.252825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.252825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.252825 (E_RNA) where: Base-Base interactions energy: -405.269 where: short stacking energy: -160.976 Base-Backbone interact. energy: 4.069 local terms energy: -209.052489 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -46.767 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: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -729.992853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.992853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.992853 (E_RNA) where: Base-Base interactions energy: -408.484 where: short stacking energy: -157.054 Base-Backbone interact. energy: 2.281 local terms energy: -197.790007 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -43.496 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: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -734.053390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.053390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.053390 (E_RNA) where: Base-Base interactions energy: -417.825 where: short stacking energy: -155.235 Base-Backbone interact. energy: 7.071 local terms energy: -197.299900 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -42.714 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: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -730.037883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.037883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.037883 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -155.872 Base-Backbone interact. energy: 1.264 local terms energy: -206.259472 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -43.059 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: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -720.941500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.941500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.941500 (E_RNA) where: Base-Base interactions energy: -392.376 where: short stacking energy: -154.611 Base-Backbone interact. energy: 1.631 local terms energy: -204.195789 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -32.990 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: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -721.012825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.012825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.012825 (E_RNA) where: Base-Base interactions energy: -392.661 where: short stacking energy: -153.056 Base-Backbone interact. energy: 3.324 local terms energy: -205.676011 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -46.242 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: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -723.879108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.879108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.879108 (E_RNA) where: Base-Base interactions energy: -395.149 where: short stacking energy: -151.416 Base-Backbone interact. energy: 2.062 local terms energy: -204.792388 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -41.506 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -714.206384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.206384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.206384 (E_RNA) where: Base-Base interactions energy: -394.529 where: short stacking energy: -146.794 Base-Backbone interact. energy: 1.889 local terms energy: -195.566283 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -36.642 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: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -750.082833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.082833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.082833 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -156.612 Base-Backbone interact. energy: 1.884 local terms energy: -207.575890 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -31.625 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: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -735.580019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.580019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.580019 (E_RNA) where: Base-Base interactions energy: -403.371 where: short stacking energy: -162.355 Base-Backbone interact. energy: 1.970 local terms energy: -208.178732 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -33.587 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: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -745.043333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.043333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.043333 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -166.874 Base-Backbone interact. energy: 1.521 local terms energy: -209.922732 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -32.608 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: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -732.442770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.442770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.442770 (E_RNA) where: Base-Base interactions energy: -397.212 where: short stacking energy: -158.365 Base-Backbone interact. energy: 1.740 local terms energy: -210.970930 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -32.578 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -730.308474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.308474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.308474 (E_RNA) where: Base-Base interactions energy: -406.060 where: short stacking energy: -157.228 Base-Backbone interact. energy: 9.148 local terms energy: -207.396657 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -45.533 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: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -728.335750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.335750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.335750 (E_RNA) where: Base-Base interactions energy: -396.068 where: short stacking energy: -155.611 Base-Backbone interact. energy: 2.088 local terms energy: -208.355793 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -33.195 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: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -734.757623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.757623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.757623 (E_RNA) where: Base-Base interactions energy: -410.501 where: short stacking energy: -147.177 Base-Backbone interact. energy: 4.104 local terms energy: -202.360332 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -41.553 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: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -726.620430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.620430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.620430 (E_RNA) where: Base-Base interactions energy: -398.616 where: short stacking energy: -151.402 Base-Backbone interact. energy: 2.031 local terms energy: -204.035653 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -44.561 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: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -724.566771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.566771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.566771 (E_RNA) where: Base-Base interactions energy: -401.085 where: short stacking energy: -156.459 Base-Backbone interact. energy: 4.181 local terms energy: -201.661948 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -42.188 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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -717.174805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.174805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.174805 (E_RNA) where: Base-Base interactions energy: -391.150 where: short stacking energy: -149.298 Base-Backbone interact. energy: 1.825 local terms energy: -201.850413 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -39.444 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: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -748.120878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.120878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.120878 (E_RNA) where: Base-Base interactions energy: -414.411 where: short stacking energy: -154.098 Base-Backbone interact. energy: 1.938 local terms energy: -209.648331 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -34.770 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: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -731.676540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.676540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.676540 (E_RNA) where: Base-Base interactions energy: -399.817 where: short stacking energy: -159.813 Base-Backbone interact. energy: 2.053 local terms energy: -207.913215 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -45.604 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: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -736.990779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.990779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.990779 (E_RNA) where: Base-Base interactions energy: -411.237 where: short stacking energy: -160.802 Base-Backbone interact. energy: 6.564 local terms energy: -206.317761 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -44.131 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: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -730.183674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.183674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.183674 (E_RNA) where: Base-Base interactions energy: -400.315 where: short stacking energy: -152.603 Base-Backbone interact. energy: 2.431 local terms energy: -206.299767 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -41.496 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: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -726.287215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.287215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.287215 (E_RNA) where: Base-Base interactions energy: -397.539 where: short stacking energy: -143.012 Base-Backbone interact. energy: 3.729 local terms energy: -206.477577 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -33.652 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: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -733.105322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.105322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.105322 (E_RNA) where: Base-Base interactions energy: -403.648 where: short stacking energy: -156.414 Base-Backbone interact. energy: 6.275 local terms energy: -209.732233 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -33.244 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: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -723.825953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.825953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.825953 (E_RNA) where: Base-Base interactions energy: -396.130 where: short stacking energy: -151.395 Base-Backbone interact. energy: 3.085 local terms energy: -204.781438 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -42.581 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: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -718.263173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.263173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.263173 (E_RNA) where: Base-Base interactions energy: -390.455 where: short stacking energy: -147.032 Base-Backbone interact. energy: 1.915 local terms energy: -203.723021 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -714.729807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.729807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.729807 (E_RNA) where: Base-Base interactions energy: -390.800 where: short stacking energy: -147.006 Base-Backbone interact. energy: 2.635 local terms energy: -200.564396 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -29.953 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: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -721.387175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.387175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.387175 (E_RNA) where: Base-Base interactions energy: -396.318 where: short stacking energy: -155.058 Base-Backbone interact. energy: 2.426 local terms energy: -201.494703 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -33.001 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: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -752.717396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.717396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.717396 (E_RNA) where: Base-Base interactions energy: -424.207 where: short stacking energy: -153.717 Base-Backbone interact. energy: 1.735 local terms energy: -204.245068 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -30.872 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: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -736.466338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.466338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.466338 (E_RNA) where: Base-Base interactions energy: -408.198 where: short stacking energy: -154.853 Base-Backbone interact. energy: 3.918 local terms energy: -206.186035 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -33.566 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: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -733.161610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.161610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.161610 (E_RNA) where: Base-Base interactions energy: -401.462 where: short stacking energy: -155.104 Base-Backbone interact. energy: 1.945 local terms energy: -207.644418 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -33.949 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: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -731.729349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.729349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.729349 (E_RNA) where: Base-Base interactions energy: -412.894 where: short stacking energy: -156.565 Base-Backbone interact. energy: 9.521 local terms energy: -202.356930 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -46.222 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: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -730.166080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.166080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.166080 (E_RNA) where: Base-Base interactions energy: -399.777 where: short stacking energy: -158.041 Base-Backbone interact. energy: 2.981 local terms energy: -207.370172 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -34.190 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: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -733.635195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.635195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.635195 (E_RNA) where: Base-Base interactions energy: -410.271 where: short stacking energy: -156.663 Base-Backbone interact. energy: 1.390 local terms energy: -198.753332 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -33.633 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: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -723.990168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.990168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.990168 (E_RNA) where: Base-Base interactions energy: -396.372 where: short stacking energy: -149.480 Base-Backbone interact. energy: 3.978 local terms energy: -205.595968 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -32.449 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: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -721.103797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.103797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.103797 (E_RNA) where: Base-Base interactions energy: -393.994 where: short stacking energy: -155.823 Base-Backbone interact. energy: 2.526 local terms energy: -203.635679 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -33.691 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: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -722.336102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.336102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.336102 (E_RNA) where: Base-Base interactions energy: -401.215 where: short stacking energy: -143.386 Base-Backbone interact. energy: 1.803 local terms energy: -196.924034 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -40.148 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: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -726.448201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.448201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.448201 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -153.073 Base-Backbone interact. energy: 2.610 local terms energy: -201.935283 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -33.139 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: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -746.190658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.190658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.190658 (E_RNA) where: Base-Base interactions energy: -412.087 where: short stacking energy: -159.508 Base-Backbone interact. energy: 4.053 local terms energy: -212.157108 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -45.482 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: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -748.490827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.490827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.490827 (E_RNA) where: Base-Base interactions energy: -421.472 where: short stacking energy: -159.022 Base-Backbone interact. energy: 1.913 local terms energy: -202.932190 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -29.510 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: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -744.254619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.254619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.254619 (E_RNA) where: Base-Base interactions energy: -413.218 where: short stacking energy: -160.876 Base-Backbone interact. energy: 2.461 local terms energy: -207.497740 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -34.552 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: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -730.678195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.678195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.678195 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -152.279 Base-Backbone interact. energy: 2.249 local terms energy: -204.713184 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -31.756 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: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -740.718232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.718232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.718232 (E_RNA) where: Base-Base interactions energy: -413.751 where: short stacking energy: -159.055 Base-Backbone interact. energy: 4.596 local terms energy: -205.563790 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -33.246 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: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -721.338949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.338949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.138949 (E_RNA) where: Base-Base interactions energy: -396.430 where: short stacking energy: -149.803 Base-Backbone interact. energy: 2.616 local terms energy: -203.324432 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -725.806368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.806368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.806368 (E_RNA) where: Base-Base interactions energy: -402.588 where: short stacking energy: -158.577 Base-Backbone interact. energy: 1.309 local terms energy: -198.526996 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -45.037 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: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -718.333436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.333436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.333436 (E_RNA) where: Base-Base interactions energy: -395.397 where: short stacking energy: -156.640 Base-Backbone interact. energy: 4.680 local terms energy: -201.616216 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -32.067 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: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -720.280087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.280087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.280087 (E_RNA) where: Base-Base interactions energy: -395.844 where: short stacking energy: -152.360 Base-Backbone interact. energy: 1.309 local terms energy: -199.744702 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -42.801 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: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -722.394791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.394791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.394791 (E_RNA) where: Base-Base interactions energy: -396.610 where: short stacking energy: -145.467 Base-Backbone interact. energy: 1.745 local terms energy: -201.529700 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -42.455 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: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -740.602711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.602711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.602711 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -154.712 Base-Backbone interact. energy: 1.686 local terms energy: -201.948409 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -29.826 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: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -746.096434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.096434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.096434 (E_RNA) where: Base-Base interactions energy: -411.608 where: short stacking energy: -157.555 Base-Backbone interact. energy: 0.921 local terms energy: -209.409031 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -43.833 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: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -740.730585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.730585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.730585 (E_RNA) where: Base-Base interactions energy: -409.533 where: short stacking energy: -159.289 Base-Backbone interact. energy: 3.514 local terms energy: -208.712024 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -32.395 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: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -726.942366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.942366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.942366 (E_RNA) where: Base-Base interactions energy: -395.829 where: short stacking energy: -155.741 Base-Backbone interact. energy: 2.644 local terms energy: -207.757559 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -43.356 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: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -736.288868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.288868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.288868 (E_RNA) where: Base-Base interactions energy: -409.828 where: short stacking energy: -156.169 Base-Backbone interact. energy: 2.210 local terms energy: -202.671312 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -31.913 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: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -732.185670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.185670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.185670 (E_RNA) where: Base-Base interactions energy: -403.961 where: short stacking energy: -154.548 Base-Backbone interact. energy: 2.866 local terms energy: -205.090075 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -45.091 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: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -724.641505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.641505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.641505 (E_RNA) where: Base-Base interactions energy: -401.043 where: short stacking energy: -157.550 Base-Backbone interact. energy: 1.824 local terms energy: -199.422266 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -29.649 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: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -725.848536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.848536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.848536 (E_RNA) where: Base-Base interactions energy: -397.931 where: short stacking energy: -143.131 Base-Backbone interact. energy: 2.046 local terms energy: -203.963050 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -31.427 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: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -717.522872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.522872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.522872 (E_RNA) where: Base-Base interactions energy: -390.657 where: short stacking energy: -152.493 Base-Backbone interact. energy: 3.827 local terms energy: -204.692066 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -30.606 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: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -712.487828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.487828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.487828 (E_RNA) where: Base-Base interactions energy: -386.705 where: short stacking energy: -152.422 Base-Backbone interact. energy: 2.106 local terms energy: -201.888405 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -42.247 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: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -740.224409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.224409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.224409 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -159.447 Base-Backbone interact. energy: 0.724 local terms energy: -212.832866 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -45.335 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: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -740.113342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.113342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.113342 (E_RNA) where: Base-Base interactions energy: -408.552 where: short stacking energy: -150.762 Base-Backbone interact. energy: 1.689 local terms energy: -207.250109 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -32.166 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: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -732.630716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.630716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.630716 (E_RNA) where: Base-Base interactions energy: -401.749 where: short stacking energy: -156.125 Base-Backbone interact. energy: 7.930 local terms energy: -212.811667 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -45.709 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: 378 Temperature: 1.050000 Total energy: -732.506799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.506799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.506799 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -152.700 Base-Backbone interact. energy: 2.687 local terms energy: -207.959437 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -42.663 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: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -724.680167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.680167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.680167 (E_RNA) where: Base-Base interactions energy: -401.678 where: short stacking energy: -156.841 Base-Backbone interact. energy: 2.960 local terms energy: -199.962233 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -41.471 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: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -736.030272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.030272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.030272 (E_RNA) where: Base-Base interactions energy: -415.070 where: short stacking energy: -155.938 Base-Backbone interact. energy: 3.163 local terms energy: -198.122673 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -30.120 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: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -723.377556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.377556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.377556 (E_RNA) where: Base-Base interactions energy: -394.902 where: short stacking energy: -152.894 Base-Backbone interact. energy: 2.685 local terms energy: -205.160950 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -42.304 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: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -723.572773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.572773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.572773 (E_RNA) where: Base-Base interactions energy: -393.002 where: short stacking energy: -153.158 Base-Backbone interact. energy: 1.676 local terms energy: -206.246668 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -32.365 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: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -718.771488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.771488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.771488 (E_RNA) where: Base-Base interactions energy: -396.312 where: short stacking energy: -157.738 Base-Backbone interact. energy: 1.512 local terms energy: -197.971547 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -42.179 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: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -723.390351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.390351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.390351 (E_RNA) where: Base-Base interactions energy: -406.113 where: short stacking energy: -161.195 Base-Backbone interact. energy: 7.987 local terms energy: -199.264502 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -27.615 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: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -738.599299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.599299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.599299 (E_RNA) where: Base-Base interactions energy: -403.937 where: short stacking energy: -162.851 Base-Backbone interact. energy: 2.547 local terms energy: -211.210114 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -30.707 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: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -743.991904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.991904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.991904 (E_RNA) where: Base-Base interactions energy: -418.577 where: short stacking energy: -156.439 Base-Backbone interact. energy: 8.607 local terms energy: -208.021002 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -32.077 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: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -739.111972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.111972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.111972 (E_RNA) where: Base-Base interactions energy: -414.577 where: short stacking energy: -151.397 Base-Backbone interact. energy: 5.987 local terms energy: -204.521873 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -44.257 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: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -729.396063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.396063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.396063 (E_RNA) where: Base-Base interactions energy: -400.852 where: short stacking energy: -151.693 Base-Backbone interact. energy: 1.890 local terms energy: -204.433693 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -45.481 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: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -734.182806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.182806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.182806 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -156.335 Base-Backbone interact. energy: 3.291 local terms energy: -206.805412 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -43.421 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: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -725.914921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.914921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.914921 (E_RNA) where: Base-Base interactions energy: -398.421 where: short stacking energy: -155.658 Base-Backbone interact. energy: 0.984 local terms energy: -202.477392 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -30.658 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: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -733.549217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.549217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.549217 (E_RNA) where: Base-Base interactions energy: -398.176 where: short stacking energy: -153.672 Base-Backbone interact. energy: 0.770 local terms energy: -210.143171 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -44.085 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: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -720.736432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.736432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.736432 (E_RNA) where: Base-Base interactions energy: -395.853 where: short stacking energy: -157.262 Base-Backbone interact. energy: 1.831 local terms energy: -200.713892 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -45.929 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: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -722.490310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.490310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.490310 (E_RNA) where: Base-Base interactions energy: -399.282 where: short stacking energy: -157.083 Base-Backbone interact. energy: 2.299 local terms energy: -199.507015 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -43.183 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: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -712.347422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.347422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.347422 (E_RNA) where: Base-Base interactions energy: -395.234 where: short stacking energy: -150.340 Base-Backbone interact. energy: 10.705 local terms energy: -201.818323 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -41.392 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: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -748.937290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.937290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.937290 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -155.398 Base-Backbone interact. energy: 7.612 local terms energy: -211.004439 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -45.279 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: 380 Temperature: 0.950000 Total energy: -751.914187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.914187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.914187 (E_RNA) where: Base-Base interactions energy: -421.961 where: short stacking energy: -160.122 Base-Backbone interact. energy: 2.747 local terms energy: -206.700139 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -44.524 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: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -742.706945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.706945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.706945 (E_RNA) where: Base-Base interactions energy: -408.709 where: short stacking energy: -150.676 Base-Backbone interact. energy: 1.342 local terms energy: -209.340375 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -46.355 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: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -738.091014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.091014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.091014 (E_RNA) where: Base-Base interactions energy: -411.183 where: short stacking energy: -163.481 Base-Backbone interact. energy: 3.128 local terms energy: -204.035758 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -46.958 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: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -729.146639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.146639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.146639 (E_RNA) where: Base-Base interactions energy: -397.943 where: short stacking energy: -158.669 Base-Backbone interact. energy: 2.010 local terms energy: -207.214052 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -44.086 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -744.639964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.639964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.639964 (E_RNA) where: Base-Base interactions energy: -420.297 where: short stacking energy: -156.897 Base-Backbone interact. energy: 1.677 local terms energy: -200.019812 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -31.965 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: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -722.106796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.106796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.106796 (E_RNA) where: Base-Base interactions energy: -400.522 where: short stacking energy: -152.333 Base-Backbone interact. energy: 7.842 local terms energy: -203.426610 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -33.930 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: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -731.690693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.690693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.690693 (E_RNA) where: Base-Base interactions energy: -412.941 where: short stacking energy: -155.339 Base-Backbone interact. energy: 3.546 local terms energy: -196.296044 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -28.117 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: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -713.021659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.021659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.821659 (E_RNA) where: Base-Base interactions energy: -389.021 where: short stacking energy: -151.331 Base-Backbone interact. energy: 7.920 local terms energy: -207.721275 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -720.238272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.238272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.238272 (E_RNA) where: Base-Base interactions energy: -389.822 where: short stacking energy: -151.664 Base-Backbone interact. energy: 1.981 local terms energy: -206.397267 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -34.523 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: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -745.973343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.973343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.973343 (E_RNA) where: Base-Base interactions energy: -412.531 where: short stacking energy: -161.484 Base-Backbone interact. energy: 3.927 local terms energy: -211.369963 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -31.100 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: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -740.291853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.291853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.291853 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -161.281 Base-Backbone interact. energy: 4.620 local terms energy: -205.202879 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -43.165 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: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -739.962307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.962307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.962307 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -159.736 Base-Backbone interact. energy: 3.981 local terms energy: -208.998798 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -44.863 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: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -727.314597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.314597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.314597 (E_RNA) where: Base-Base interactions energy: -391.471 where: short stacking energy: -151.042 Base-Backbone interact. energy: 3.203 local terms energy: -213.046717 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -45.590 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: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -727.716493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.716493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.716493 (E_RNA) where: Base-Base interactions energy: -397.592 where: short stacking energy: -155.463 Base-Backbone interact. energy: 1.896 local terms energy: -206.020566 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -30.399 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: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -725.127576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.127576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.127576 (E_RNA) where: Base-Base interactions energy: -398.317 where: short stacking energy: -156.400 Base-Backbone interact. energy: 8.718 local terms energy: -209.529423 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -44.892 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: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -727.277455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.277455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.277455 (E_RNA) where: Base-Base interactions energy: -392.587 where: short stacking energy: -154.079 Base-Backbone interact. energy: 2.078 local terms energy: -210.768285 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -44.116 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: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -714.907600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.907600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.907600 (E_RNA) where: Base-Base interactions energy: -396.425 where: short stacking energy: -152.597 Base-Backbone interact. energy: 7.929 local terms energy: -200.411480 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -42.150 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: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -722.040454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.040454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.840454 (E_RNA) where: Base-Base interactions energy: -401.659 where: short stacking energy: -154.884 Base-Backbone interact. energy: 2.376 local terms energy: -198.557763 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -713.524581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.524581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.524581 (E_RNA) where: Base-Base interactions energy: -391.970 where: short stacking energy: -148.461 Base-Backbone interact. energy: 4.248 local terms energy: -199.803433 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -40.414 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: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -741.525039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.525039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.525039 (E_RNA) where: Base-Base interactions energy: -411.368 where: short stacking energy: -162.899 Base-Backbone interact. energy: 2.553 local terms energy: -206.709794 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -45.991 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: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -742.293249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.293249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.293249 (E_RNA) where: Base-Base interactions energy: -411.736 where: short stacking energy: -159.363 Base-Backbone interact. energy: 3.341 local terms energy: -207.898262 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -46.313 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: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -744.336487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.336487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.336487 (E_RNA) where: Base-Base interactions energy: -414.035 where: short stacking energy: -161.021 Base-Backbone interact. energy: 3.790 local terms energy: -208.091130 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -45.456 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: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -734.998921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.998921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.998921 (E_RNA) where: Base-Base interactions energy: -401.984 where: short stacking energy: -160.949 Base-Backbone interact. energy: 2.085 local terms energy: -209.100178 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -31.867 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: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -739.599129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.599129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.599129 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -160.464 Base-Backbone interact. energy: 1.303 local terms energy: -207.345534 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -32.067 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: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -724.284153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.284153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.284153 (E_RNA) where: Base-Base interactions energy: -396.842 where: short stacking energy: -153.574 Base-Backbone interact. energy: 1.411 local terms energy: -202.853634 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -45.317 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: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -734.654760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.654760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.654760 (E_RNA) where: Base-Base interactions energy: -404.988 where: short stacking energy: -155.459 Base-Backbone interact. energy: 1.759 local terms energy: -205.426322 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -43.979 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: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -723.091727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.091727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.891727 (E_RNA) where: Base-Base interactions energy: -401.961 where: short stacking energy: -160.778 Base-Backbone interact. energy: 7.746 local terms energy: -204.676338 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -721.208159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.208159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.208159 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -151.563 Base-Backbone interact. energy: 4.513 local terms energy: -196.588792 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -42.995 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: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -717.529975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.529975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.529975 (E_RNA) where: Base-Base interactions energy: -395.742 where: short stacking energy: -149.014 Base-Backbone interact. energy: 5.357 local terms energy: -201.145180 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -31.337 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: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -745.899128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.899128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.899128 (E_RNA) where: Base-Base interactions energy: -412.047 where: short stacking energy: -160.281 Base-Backbone interact. energy: 3.332 local terms energy: -211.184281 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -31.488 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: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -750.673212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.673212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.673212 (E_RNA) where: Base-Base interactions energy: -416.977 where: short stacking energy: -166.560 Base-Backbone interact. energy: 3.382 local terms energy: -211.078017 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -45.997 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: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -748.175170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.175170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.175170 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -156.014 Base-Backbone interact. energy: 7.846 local terms energy: -207.789371 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -42.113 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: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -735.211032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.211032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.211032 (E_RNA) where: Base-Base interactions energy: -402.667 where: short stacking energy: -157.326 Base-Backbone interact. energy: 2.455 local terms energy: -208.999199 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -32.821 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: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -736.735079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.735079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.735079 (E_RNA) where: Base-Base interactions energy: -407.728 where: short stacking energy: -159.513 Base-Backbone interact. energy: 6.728 local terms energy: -209.735126 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: -126.000 (S_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: 383 Temperature: 1.150000 Total energy: -737.881623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.881623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.881623 (E_RNA) where: Base-Base interactions energy: -418.888 where: short stacking energy: -158.682 Base-Backbone interact. energy: 1.905 local terms energy: -194.898899 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -26.907 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: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -720.998609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.998609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.998609 (E_RNA) where: Base-Base interactions energy: -396.180 where: short stacking energy: -148.962 Base-Backbone interact. energy: 2.915 local terms energy: -201.733740 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -30.114 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: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -723.941021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.941021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.941021 (E_RNA) where: Base-Base interactions energy: -393.374 where: short stacking energy: -147.219 Base-Backbone interact. energy: 3.042 local terms energy: -207.609795 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -43.028 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: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -721.720866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.720866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.720866 (E_RNA) where: Base-Base interactions energy: -398.551 where: short stacking energy: -158.146 Base-Backbone interact. energy: 11.055 local terms energy: -208.225305 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -44.181 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: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -718.692458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.692458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.692458 (E_RNA) where: Base-Base interactions energy: -395.141 where: short stacking energy: -151.857 Base-Backbone interact. energy: 4.162 local terms energy: -201.713437 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -44.396 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: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -746.938155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.938155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.938155 (E_RNA) where: Base-Base interactions energy: -412.825 where: short stacking energy: -165.514 Base-Backbone interact. energy: 1.778 local terms energy: -209.891657 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -33.678 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: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -742.496457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.496457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.496457 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -155.629 Base-Backbone interact. energy: 3.404 local terms energy: -209.885602 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -45.280 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: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -746.148957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.148957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.148957 (E_RNA) where: Base-Base interactions energy: -420.502 where: short stacking energy: -159.512 Base-Backbone interact. energy: 3.126 local terms energy: -202.773803 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -32.508 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: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -747.326165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.326165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.326165 (E_RNA) where: Base-Base interactions energy: -418.104 where: short stacking energy: -155.524 Base-Backbone interact. energy: 8.796 local terms energy: -212.017476 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -45.998 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: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -744.544274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.544274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.544274 (E_RNA) where: Base-Base interactions energy: -408.798 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.004 local terms energy: -209.742281 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -45.528 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: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -727.126510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.126510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.126510 (E_RNA) where: Base-Base interactions energy: -399.780 where: short stacking energy: -154.168 Base-Backbone interact. energy: 7.344 local terms energy: -208.691245 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -35.023 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: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -738.071495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.071495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.071495 (E_RNA) where: Base-Base interactions energy: -409.047 where: short stacking energy: -160.081 Base-Backbone interact. energy: 4.198 local terms energy: -207.221723 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -30.972 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: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -717.083855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.083855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083855 (E_RNA) where: Base-Base interactions energy: -387.739 where: short stacking energy: -153.121 Base-Backbone interact. energy: 1.893 local terms energy: -205.238137 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -43.831 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: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -733.412283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.412283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.212283 (E_RNA) where: Base-Base interactions energy: -408.053 where: short stacking energy: -154.686 Base-Backbone interact. energy: 3.130 local terms energy: -204.288839 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -711.660764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.660764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.660764 (E_RNA) where: Base-Base interactions energy: -386.560 where: short stacking energy: -147.609 Base-Backbone interact. energy: 1.901 local terms energy: -201.001194 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -43.555 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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -749.982906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.982906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.982906 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -164.567 Base-Backbone interact. energy: 0.828 local terms energy: -207.961588 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -35.295 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: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -746.897575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.897575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.897575 (E_RNA) where: Base-Base interactions energy: -418.128 where: short stacking energy: -156.283 Base-Backbone interact. energy: 7.735 local terms energy: -210.504720 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -45.656 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: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -737.187299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.187299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.187299 (E_RNA) where: Base-Base interactions energy: -414.626 where: short stacking energy: -155.276 Base-Backbone interact. energy: 7.852 local terms energy: -204.413384 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -44.069 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: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -741.664148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.664148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.664148 (E_RNA) where: Base-Base interactions energy: -416.163 where: short stacking energy: -156.842 Base-Backbone interact. energy: 7.885 local terms energy: -207.386546 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -33.566 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: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -740.047198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.047198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.047198 (E_RNA) where: Base-Base interactions energy: -413.920 where: short stacking energy: -149.827 Base-Backbone interact. energy: 2.563 local terms energy: -202.690418 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -32.288 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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -725.351375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.351375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.351375 (E_RNA) where: Base-Base interactions energy: -402.309 where: short stacking energy: -156.184 Base-Backbone interact. energy: 8.104 local terms energy: -205.145571 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -40.025 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: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -732.812732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.812732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.812732 (E_RNA) where: Base-Base interactions energy: -409.639 where: short stacking energy: -154.083 Base-Backbone interact. energy: 8.635 local terms energy: -205.808129 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -33.787 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: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -723.746380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.746380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.746380 (E_RNA) where: Base-Base interactions energy: -405.415 where: short stacking energy: -153.059 Base-Backbone interact. energy: 1.944 local terms energy: -194.275908 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -42.458 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: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -728.736312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.736312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.736312 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -153.512 Base-Backbone interact. energy: 4.822 local terms energy: -204.833330 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -31.036 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: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -724.255795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.255795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.255795 (E_RNA) where: Base-Base interactions energy: -397.816 where: short stacking energy: -146.523 Base-Backbone interact. energy: 1.679 local terms energy: -202.118306 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -41.812 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: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -748.957015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.957015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.957015 (E_RNA) where: Base-Base interactions energy: -415.519 where: short stacking energy: -163.515 Base-Backbone interact. energy: 1.938 local terms energy: -209.375535 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -32.523 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: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -738.561321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.561321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.561321 (E_RNA) where: Base-Base interactions energy: -420.541 where: short stacking energy: -157.599 Base-Backbone interact. energy: 7.895 local terms energy: -199.914915 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -28.618 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: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -743.519701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.519701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.519701 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -159.380 Base-Backbone interact. energy: 8.454 local terms energy: -207.469910 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -44.224 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: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -730.589202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.589202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.589202 (E_RNA) where: Base-Base interactions energy: -404.023 where: short stacking energy: -157.951 Base-Backbone interact. energy: 3.546 local terms energy: -204.111622 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -45.314 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: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -744.245326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.245326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.245326 (E_RNA) where: Base-Base interactions energy: -416.532 where: short stacking energy: -150.965 Base-Backbone interact. energy: 3.175 local terms energy: -204.888639 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -31.741 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: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -736.886533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.886533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.886533 (E_RNA) where: Base-Base interactions energy: -415.332 where: short stacking energy: -153.421 Base-Backbone interact. energy: 8.166 local terms energy: -203.720100 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -33.472 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: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -728.449877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.449877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.449877 (E_RNA) where: Base-Base interactions energy: -396.979 where: short stacking energy: -152.519 Base-Backbone interact. energy: 1.420 local terms energy: -206.891113 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -31.455 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: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -735.051893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.051893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.051893 (E_RNA) where: Base-Base interactions energy: -404.327 where: short stacking energy: -157.897 Base-Backbone interact. energy: 1.751 local terms energy: -206.475624 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -44.208 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: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -727.427528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.427528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.427528 (E_RNA) where: Base-Base interactions energy: -399.829 where: short stacking energy: -157.785 Base-Backbone interact. energy: 1.760 local terms energy: -203.358303 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -33.485 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: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -729.623048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.623048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.623048 (E_RNA) where: Base-Base interactions energy: -407.912 where: short stacking energy: -153.796 Base-Backbone interact. energy: 7.410 local terms energy: -203.120237 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -32.607 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: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -747.258176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.258176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.258176 (E_RNA) where: Base-Base interactions energy: -419.348 where: short stacking energy: -160.217 Base-Backbone interact. energy: 2.004 local terms energy: -203.914105 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -32.051 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: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -745.103175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.103175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.103175 (E_RNA) where: Base-Base interactions energy: -419.417 where: short stacking energy: -157.520 Base-Backbone interact. energy: 7.800 local terms energy: -207.486097 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -44.313 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: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -738.301261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.301261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.301261 (E_RNA) where: Base-Base interactions energy: -411.665 where: short stacking energy: -158.018 Base-Backbone interact. energy: 4.951 local terms energy: -205.586752 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -33.106 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: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -733.036932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.036932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.036932 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -148.530 Base-Backbone interact. energy: 1.825 local terms energy: -199.040804 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -40.156 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: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -733.404060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.404060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.404060 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -159.263 Base-Backbone interact. energy: 1.480 local terms energy: -199.284278 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -27.282 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: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -740.732314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.732314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.732314 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -156.363 Base-Backbone interact. energy: 7.826 local terms energy: -204.626345 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -33.589 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: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -727.617266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.617266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.617266 (E_RNA) where: Base-Base interactions energy: -398.952 where: short stacking energy: -146.267 Base-Backbone interact. energy: 1.660 local terms energy: -204.325452 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -34.125 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: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -727.575991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.575991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.575991 (E_RNA) where: Base-Base interactions energy: -402.594 where: short stacking energy: -158.057 Base-Backbone interact. energy: 2.778 local terms energy: -201.760058 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -32.637 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: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -727.957814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.957814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.957814 (E_RNA) where: Base-Base interactions energy: -399.298 where: short stacking energy: -156.460 Base-Backbone interact. energy: 1.713 local terms energy: -204.373653 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -32.482 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: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -731.188580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.188580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.188580 (E_RNA) where: Base-Base interactions energy: -398.397 where: short stacking energy: -153.252 Base-Backbone interact. energy: 1.750 local terms energy: -208.540979 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -44.326 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: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -747.698685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.698685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.698685 (E_RNA) where: Base-Base interactions energy: -419.971 where: short stacking energy: -156.943 Base-Backbone interact. energy: 9.110 local terms energy: -210.837112 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -45.962 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: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -740.074427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.074427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.074427 (E_RNA) where: Base-Base interactions energy: -410.605 where: short stacking energy: -154.573 Base-Backbone interact. energy: 3.880 local terms energy: -207.349188 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -43.026 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: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -735.662281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.662281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.662281 (E_RNA) where: Base-Base interactions energy: -407.969 where: short stacking energy: -159.819 Base-Backbone interact. energy: 1.682 local terms energy: -203.375560 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -43.491 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: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -735.432233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.432233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.432233 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -160.557 Base-Backbone interact. energy: 3.549 local terms energy: -203.722278 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -32.137 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: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -735.478783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.478783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.478783 (E_RNA) where: Base-Base interactions energy: -415.016 where: short stacking energy: -164.499 Base-Backbone interact. energy: 7.472 local terms energy: -201.935115 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -44.780 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: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -741.824190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.824190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.824190 (E_RNA) where: Base-Base interactions energy: -410.626 where: short stacking energy: -161.161 Base-Backbone interact. energy: 7.976 local terms energy: -213.173368 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -32.333 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: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -739.788654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.788654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.788654 (E_RNA) where: Base-Base interactions energy: -414.767 where: short stacking energy: -151.147 Base-Backbone interact. energy: 2.677 local terms energy: -201.699164 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -42.986 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: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -730.410268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.410268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.410268 (E_RNA) where: Base-Base interactions energy: -401.814 where: short stacking energy: -153.258 Base-Backbone interact. energy: 1.894 local terms energy: -204.490035 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -30.384 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: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -722.830984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.830984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.830984 (E_RNA) where: Base-Base interactions energy: -393.784 where: short stacking energy: -152.861 Base-Backbone interact. energy: 2.879 local terms energy: -205.925747 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -41.265 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: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -723.357574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.357574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.357574 (E_RNA) where: Base-Base interactions energy: -397.969 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.166 local terms energy: -199.223190 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -32.675 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: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -744.662482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.662482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.662482 (E_RNA) where: Base-Base interactions energy: -415.730 where: short stacking energy: -155.893 Base-Backbone interact. energy: 7.833 local terms energy: -210.765443 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -33.552 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: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -752.484267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.484267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.484267 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -158.575 Base-Backbone interact. energy: 1.280 local terms energy: -207.061971 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -728.686927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.686927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.686927 (E_RNA) where: Base-Base interactions energy: -398.385 where: short stacking energy: -150.677 Base-Backbone interact. energy: 3.339 local terms energy: -207.640556 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -43.240 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: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -739.152365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.152365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.152365 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -158.448 Base-Backbone interact. energy: 2.095 local terms energy: -208.718436 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -43.416 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: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -730.076930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.076930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.076930 (E_RNA) where: Base-Base interactions energy: -407.090 where: short stacking energy: -152.343 Base-Backbone interact. energy: 7.861 local terms energy: -204.847699 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -30.734 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: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -731.267486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.267486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.267486 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -154.791 Base-Backbone interact. energy: 2.029 local terms energy: -207.461192 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -45.272 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: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -721.609099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.609099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.609099 (E_RNA) where: Base-Base interactions energy: -394.903 where: short stacking energy: -158.321 Base-Backbone interact. energy: 1.966 local terms energy: -202.671380 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -32.303 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: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -726.894026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.894026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.894026 (E_RNA) where: Base-Base interactions energy: -408.886 where: short stacking energy: -149.346 Base-Backbone interact. energy: 2.580 local terms energy: -194.588568 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -32.484 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: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -719.265770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.265770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.265770 (E_RNA) where: Base-Base interactions energy: -392.869 where: short stacking energy: -152.083 Base-Backbone interact. energy: 3.059 local terms energy: -203.456017 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -34.478 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -716.077153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.077153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.077153 (E_RNA) where: Base-Base interactions energy: -394.932 where: short stacking energy: -150.729 Base-Backbone interact. energy: 4.194 local terms energy: -199.338910 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -41.313 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: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -748.881758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.881758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.881758 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -156.954 Base-Backbone interact. energy: 1.730 local terms energy: -207.100074 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -33.103 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: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -745.469327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.469327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.469327 (E_RNA) where: Base-Base interactions energy: -424.356 where: short stacking energy: -159.669 Base-Backbone interact. energy: 8.891 local terms energy: -204.004140 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -40.701 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: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -749.753161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.753161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.753161 (E_RNA) where: Base-Base interactions energy: -413.455 where: short stacking energy: -163.014 Base-Backbone interact. energy: 1.927 local terms energy: -212.225345 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -45.885 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: 390 Temperature: 1.050000 Total energy: -730.555719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.555719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.555719 (E_RNA) where: Base-Base interactions energy: -397.466 where: short stacking energy: -156.964 Base-Backbone interact. energy: 1.870 local terms energy: -208.959647 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -35.271 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: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -729.816955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.816955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.816955 (E_RNA) where: Base-Base interactions energy: -398.875 where: short stacking energy: -155.867 Base-Backbone interact. energy: 2.874 local terms energy: -207.815251 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -44.689 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -722.876395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.876395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.876395 (E_RNA) where: Base-Base interactions energy: -398.464 where: short stacking energy: -155.510 Base-Backbone interact. energy: 7.567 local terms energy: -205.979908 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -45.284 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: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -733.604722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.604722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.604722 (E_RNA) where: Base-Base interactions energy: -413.267 where: short stacking energy: -153.209 Base-Backbone interact. energy: 4.403 local terms energy: -198.741264 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -40.506 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: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -718.572823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.572823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.572823 (E_RNA) where: Base-Base interactions energy: -392.099 where: short stacking energy: -145.675 Base-Backbone interact. energy: 2.657 local terms energy: -203.130667 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -31.324 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: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -716.667560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.667560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.667560 (E_RNA) where: Base-Base interactions energy: -395.676 where: short stacking energy: -149.105 Base-Backbone interact. energy: 8.007 local terms energy: -202.997627 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -30.859 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: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -717.873488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.873488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.873488 (E_RNA) where: Base-Base interactions energy: -389.600 where: short stacking energy: -154.167 Base-Backbone interact. energy: 2.552 local terms energy: -204.825812 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -41.314 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: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -746.879185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.879185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.879185 (E_RNA) where: Base-Base interactions energy: -410.553 where: short stacking energy: -160.226 Base-Backbone interact. energy: 1.893 local terms energy: -212.219305 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -45.056 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: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -746.957527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.957527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.957527 (E_RNA) where: Base-Base interactions energy: -413.076 where: short stacking energy: -162.113 Base-Backbone interact. energy: 1.965 local terms energy: -209.846468 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -45.441 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: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -744.828016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.828016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.828016 (E_RNA) where: Base-Base interactions energy: -420.737 where: short stacking energy: -157.770 Base-Backbone interact. energy: 8.584 local terms energy: -206.675112 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -32.955 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: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -737.758176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.758176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.758176 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -164.095 Base-Backbone interact. energy: 5.926 local terms energy: -203.020512 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -45.627 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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -733.095663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.095663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.095663 (E_RNA) where: Base-Base interactions energy: -403.288 where: short stacking energy: -162.700 Base-Backbone interact. energy: 1.988 local terms energy: -205.795570 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -33.162 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: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -735.299791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.299791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.299791 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -155.348 Base-Backbone interact. energy: 1.097 local terms energy: -208.280357 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -41.941 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: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -724.637799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.637799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.637799 (E_RNA) where: Base-Base interactions energy: -403.899 where: short stacking energy: -146.399 Base-Backbone interact. energy: 8.214 local terms energy: -202.952459 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -33.694 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: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -724.385266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.385266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.385266 (E_RNA) where: Base-Base interactions energy: -400.457 where: short stacking energy: -153.118 Base-Backbone interact. energy: 2.758 local terms energy: -200.686896 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -43.873 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: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -732.211948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.211948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.211948 (E_RNA) where: Base-Base interactions energy: -402.405 where: short stacking energy: -154.893 Base-Backbone interact. energy: 1.641 local terms energy: -205.447853 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -33.268 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: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -727.042044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.042044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.842044 (E_RNA) where: Base-Base interactions energy: -397.782 where: short stacking energy: -149.483 Base-Backbone interact. energy: 0.985 local terms energy: -206.044546 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -748.147391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.147391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.147391 (E_RNA) where: Base-Base interactions energy: -414.970 where: short stacking energy: -162.642 Base-Backbone interact. energy: 1.432 local terms energy: -208.609212 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -34.049 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: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -751.331253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.331253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.331253 (E_RNA) where: Base-Base interactions energy: -416.017 where: short stacking energy: -161.501 Base-Backbone interact. energy: 1.847 local terms energy: -211.161439 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -44.395 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: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -747.091244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.091244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.091244 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -159.299 Base-Backbone interact. energy: 7.880 local terms energy: -208.554213 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -44.294 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: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -722.750831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.750831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.750831 (E_RNA) where: Base-Base interactions energy: -394.235 where: short stacking energy: -146.187 Base-Backbone interact. energy: 1.542 local terms energy: -204.057461 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -41.998 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -733.060867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.060867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.060867 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -156.028 Base-Backbone interact. energy: 1.892 local terms energy: -199.970410 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -43.898 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: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -727.185872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.185872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.185872 (E_RNA) where: Base-Base interactions energy: -398.583 where: short stacking energy: -150.650 Base-Backbone interact. energy: 2.859 local terms energy: -205.462127 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -43.574 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: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -733.159765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.159765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.159765 (E_RNA) where: Base-Base interactions energy: -402.199 where: short stacking energy: -157.272 Base-Backbone interact. energy: 2.552 local terms energy: -207.513238 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -45.724 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: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -722.531594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.531594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.531594 (E_RNA) where: Base-Base interactions energy: -392.825 where: short stacking energy: -150.462 Base-Backbone interact. energy: 1.987 local terms energy: -205.694157 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -33.848 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: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -728.853815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.853815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.853815 (E_RNA) where: Base-Base interactions energy: -407.925 where: short stacking energy: -155.860 Base-Backbone interact. energy: 3.562 local terms energy: -198.490369 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -40.018 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: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -720.010895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.010895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010895 (E_RNA) where: Base-Base interactions energy: -396.545 where: short stacking energy: -150.070 Base-Backbone interact. energy: 6.614 local terms energy: -204.079580 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -45.879 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: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -746.237488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.237488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.237488 (E_RNA) where: Base-Base interactions energy: -412.558 where: short stacking energy: -158.580 Base-Backbone interact. energy: 1.482 local terms energy: -209.161702 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -42.811 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: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -747.105730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.105730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.105730 (E_RNA) where: Base-Base interactions energy: -422.077 where: short stacking energy: -158.407 Base-Backbone interact. energy: 7.957 local terms energy: -206.985886 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -41.750 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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -743.779705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.779705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.779705 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -157.880 Base-Backbone interact. energy: 2.458 local terms energy: -205.972841 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -46.140 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: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -740.199310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.199310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.199310 (E_RNA) where: Base-Base interactions energy: -408.262 where: short stacking energy: -157.642 Base-Backbone interact. energy: 1.454 local terms energy: -207.390918 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -45.651 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: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -729.253882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.253882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.253882 (E_RNA) where: Base-Base interactions energy: -399.213 where: short stacking energy: -154.760 Base-Backbone interact. energy: 1.716 local terms energy: -205.756729 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -43.362 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: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -724.146326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.146326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.146326 (E_RNA) where: Base-Base interactions energy: -398.941 where: short stacking energy: -154.629 Base-Backbone interact. energy: 9.469 local terms energy: -208.674199 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -31.249 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: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -720.971318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.971318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.971318 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -147.582 Base-Backbone interact. energy: 3.278 local terms energy: -201.891730 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -32.344 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: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -718.710739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.710739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.710739 (E_RNA) where: Base-Base interactions energy: -397.297 where: short stacking energy: -157.990 Base-Backbone interact. energy: 4.160 local terms energy: -199.574256 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -42.566 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: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -721.409015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.409015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.409015 (E_RNA) where: Base-Base interactions energy: -388.865 where: short stacking energy: -149.426 Base-Backbone interact. energy: 2.099 local terms energy: -208.643118 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -33.512 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -719.333513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.333513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.333513 (E_RNA) where: Base-Base interactions energy: -399.420 where: short stacking energy: -158.133 Base-Backbone interact. energy: 7.811 local terms energy: -201.724372 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -42.720 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: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -748.571725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.571725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.571725 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -158.213 Base-Backbone interact. energy: 7.675 local terms energy: -205.149781 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -43.241 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: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -742.334216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.334216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.334216 (E_RNA) where: Base-Base interactions energy: -413.939 where: short stacking energy: -160.625 Base-Backbone interact. energy: 5.728 local terms energy: -208.123159 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -30.179 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: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -750.315933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.315933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.315933 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -156.684 Base-Backbone interact. energy: 4.338 local terms energy: -210.209015 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -33.873 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: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -745.312547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.312547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.312547 (E_RNA) where: Base-Base interactions energy: -409.016 where: short stacking energy: -156.651 Base-Backbone interact. energy: 1.257 local terms energy: -211.553433 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -43.065 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: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -733.316663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.316663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.316663 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -156.320 Base-Backbone interact. energy: 5.427 local terms energy: -205.835302 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -44.413 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: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -720.163355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.163355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.163355 (E_RNA) where: Base-Base interactions energy: -392.647 where: short stacking energy: -153.412 Base-Backbone interact. energy: 1.602 local terms energy: -203.118941 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -31.053 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: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -721.743785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.743785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743785 (E_RNA) where: Base-Base interactions energy: -403.460 where: short stacking energy: -158.461 Base-Backbone interact. energy: 3.834 local terms energy: -196.117113 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -40.890 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: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -735.256316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.256316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.256316 (E_RNA) where: Base-Base interactions energy: -408.690 where: short stacking energy: -149.357 Base-Backbone interact. energy: 4.402 local terms energy: -204.967848 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -33.796 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: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -732.590812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.590812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.590812 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -159.681 Base-Backbone interact. energy: 2.015 local terms energy: -204.351317 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -44.771 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: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -716.780147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.780147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.780147 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -156.329 Base-Backbone interact. energy: 3.572 local terms energy: -197.235070 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -42.533 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: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -741.878824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.878824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.878824 (E_RNA) where: Base-Base interactions energy: -418.280 where: short stacking energy: -158.681 Base-Backbone interact. energy: 7.954 local terms energy: -205.552699 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -34.172 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: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -744.742734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.742734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.742734 (E_RNA) where: Base-Base interactions energy: -415.528 where: short stacking energy: -155.973 Base-Backbone interact. energy: 2.074 local terms energy: -205.288178 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -33.229 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: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -740.165780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.165780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.165780 (E_RNA) where: Base-Base interactions energy: -414.668 where: short stacking energy: -157.050 Base-Backbone interact. energy: 7.832 local terms energy: -207.329927 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -33.466 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: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -732.260428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.260428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.260428 (E_RNA) where: Base-Base interactions energy: -411.759 where: short stacking energy: -157.325 Base-Backbone interact. energy: 7.830 local terms energy: -202.331119 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -42.470 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: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -741.049071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.049071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.049071 (E_RNA) where: Base-Base interactions energy: -410.503 where: short stacking energy: -158.999 Base-Backbone interact. energy: 1.821 local terms energy: -206.367446 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -32.874 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: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -729.712609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.712609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.712609 (E_RNA) where: Base-Base interactions energy: -400.102 where: short stacking energy: -159.299 Base-Backbone interact. energy: 3.035 local terms energy: -206.644890 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -32.850 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: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -725.492709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.492709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.492709 (E_RNA) where: Base-Base interactions energy: -401.481 where: short stacking energy: -158.487 Base-Backbone interact. energy: 4.314 local terms energy: -202.325338 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -31.136 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: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -723.565637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.565637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.565637 (E_RNA) where: Base-Base interactions energy: -395.001 where: short stacking energy: -152.514 Base-Backbone interact. energy: 1.399 local terms energy: -203.963237 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -40.801 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: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -727.094875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.094875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.094875 (E_RNA) where: Base-Base interactions energy: -400.075 where: short stacking energy: -155.859 Base-Backbone interact. energy: 2.361 local terms energy: -203.380808 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -42.538 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: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -714.602354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.602354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.602354 (E_RNA) where: Base-Base interactions energy: -386.799 where: short stacking energy: -146.926 Base-Backbone interact. energy: 4.804 local terms energy: -206.607595 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -32.410 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: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -745.622048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.622048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.622048 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -154.899 Base-Backbone interact. energy: 1.931 local terms energy: -203.756596 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -33.346 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: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -745.070852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.070852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.070852 (E_RNA) where: Base-Base interactions energy: -422.487 where: short stacking energy: -158.560 Base-Backbone interact. energy: 7.824 local terms energy: -204.408080 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -41.214 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: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -740.431344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.431344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.431344 (E_RNA) where: Base-Base interactions energy: -411.651 where: short stacking energy: -148.459 Base-Backbone interact. energy: 7.666 local terms energy: -210.446360 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -31.053 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: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -738.951020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.951020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.951020 (E_RNA) where: Base-Base interactions energy: -418.324 where: short stacking energy: -157.898 Base-Backbone interact. energy: 7.712 local terms energy: -202.338318 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -31.726 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: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -729.740586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.740586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.740586 (E_RNA) where: Base-Base interactions energy: -404.244 where: short stacking energy: -153.812 Base-Backbone interact. energy: 0.836 local terms energy: -200.332314 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -36.513 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: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -738.344994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.344994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.344994 (E_RNA) where: Base-Base interactions energy: -407.305 where: short stacking energy: -149.031 Base-Backbone interact. energy: 1.713 local terms energy: -206.752881 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: -126.000 (S_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: 396 Temperature: 1.200000 Total energy: -730.783987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.783987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.783987 (E_RNA) where: Base-Base interactions energy: -403.298 where: short stacking energy: -158.061 Base-Backbone interact. energy: 1.173 local terms energy: -202.659144 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -30.419 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: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -721.496082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.496082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.496082 (E_RNA) where: Base-Base interactions energy: -393.397 where: short stacking energy: -154.942 Base-Backbone interact. energy: 1.923 local terms energy: -204.022108 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -32.491 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: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -720.967948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.967948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.967948 (E_RNA) where: Base-Base interactions energy: -395.617 where: short stacking energy: -156.311 Base-Backbone interact. energy: 1.390 local terms energy: -200.741574 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -42.321 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: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -725.281164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.281164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.281164 (E_RNA) where: Base-Base interactions energy: -399.805 where: short stacking energy: -157.193 Base-Backbone interact. energy: 3.475 local terms energy: -202.950998 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -42.231 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: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -747.627425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.627425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.627425 (E_RNA) where: Base-Base interactions energy: -416.432 where: short stacking energy: -156.091 Base-Backbone interact. energy: 2.848 local terms energy: -208.043096 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -46.597 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: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -735.757005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.757005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.757005 (E_RNA) where: Base-Base interactions energy: -410.008 where: short stacking energy: -155.415 Base-Backbone interact. energy: 7.867 local terms energy: -207.615426 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -41.468 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: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -739.430492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.430492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.430492 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -156.755 Base-Backbone interact. energy: 7.952 local terms energy: -204.479073 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -42.937 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: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -740.983664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.983664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.983664 (E_RNA) where: Base-Base interactions energy: -411.165 where: short stacking energy: -159.106 Base-Backbone interact. energy: 3.286 local terms energy: -207.104916 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -46.566 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: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -725.393683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.393683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.393683 (E_RNA) where: Base-Base interactions energy: -402.158 where: short stacking energy: -151.759 Base-Backbone interact. energy: 4.914 local terms energy: -202.149538 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -32.488 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: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -737.957351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.957351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.957351 (E_RNA) where: Base-Base interactions energy: -411.116 where: short stacking energy: -155.489 Base-Backbone interact. energy: 2.080 local terms energy: -202.921216 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -31.261 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -721.242816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.242816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.242816 (E_RNA) where: Base-Base interactions energy: -390.146 where: short stacking energy: -148.950 Base-Backbone interact. energy: 2.072 local terms energy: -207.169180 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -32.005 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: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -717.554073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.554073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.554073 (E_RNA) where: Base-Base interactions energy: -394.709 where: short stacking energy: -149.816 Base-Backbone interact. energy: 7.811 local terms energy: -204.655926 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -43.900 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: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -734.738954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.738954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.738954 (E_RNA) where: Base-Base interactions energy: -415.403 where: short stacking energy: -160.228 Base-Backbone interact. energy: 7.655 local terms energy: -200.990701 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -45.658 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: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -722.784975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.784975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.784975 (E_RNA) where: Base-Base interactions energy: -402.256 where: short stacking energy: -146.540 Base-Backbone interact. energy: 1.610 local terms energy: -196.138264 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -32.170 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: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -747.056706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.056706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.056706 (E_RNA) where: Base-Base interactions energy: -423.021 where: short stacking energy: -161.312 Base-Backbone interact. energy: 3.832 local terms energy: -201.867730 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -29.424 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: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -747.136341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.136341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.136341 (E_RNA) where: Base-Base interactions energy: -416.853 where: short stacking energy: -153.413 Base-Backbone interact. energy: 1.665 local terms energy: -205.948914 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -31.816 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: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -741.218618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.218618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.218618 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -155.263 Base-Backbone interact. energy: 7.794 local terms energy: -201.249119 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -45.554 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: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -741.995153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.995153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.995153 (E_RNA) where: Base-Base interactions energy: -413.479 where: short stacking energy: -152.155 Base-Backbone interact. energy: 7.986 local terms energy: -210.502731 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -43.150 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: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -739.016435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.016435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.016435 (E_RNA) where: Base-Base interactions energy: -405.160 where: short stacking energy: -154.768 Base-Backbone interact. energy: 1.680 local terms energy: -209.535869 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -31.952 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: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -736.687032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.687032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.687032 (E_RNA) where: Base-Base interactions energy: -413.077 where: short stacking energy: -154.532 Base-Backbone interact. energy: 2.370 local terms energy: -199.980413 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -45.040 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: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -713.575102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.575102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.575102 (E_RNA) where: Base-Base interactions energy: -388.088 where: short stacking energy: -139.421 Base-Backbone interact. energy: 1.673 local terms energy: -201.160013 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -38.231 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: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -727.084565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.084565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.084565 (E_RNA) where: Base-Base interactions energy: -397.187 where: short stacking energy: -150.121 Base-Backbone interact. energy: 2.810 local terms energy: -206.707436 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -32.330 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: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -721.589662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.589662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.589662 (E_RNA) where: Base-Base interactions energy: -399.445 where: short stacking energy: -151.196 Base-Backbone interact. energy: 1.655 local terms energy: -197.800109 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -30.992 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: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -721.096076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.096076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.096076 (E_RNA) where: Base-Base interactions energy: -398.492 where: short stacking energy: -153.651 Base-Backbone interact. energy: 4.052 local terms energy: -200.656268 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -28.383 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: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -749.150131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.150131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.150131 (E_RNA) where: Base-Base interactions energy: -412.594 where: short stacking energy: -162.158 Base-Backbone interact. energy: 1.536 local terms energy: -212.092462 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -46.262 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: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -733.735922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.735922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.735922 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -162.556 Base-Backbone interact. energy: 5.116 local terms energy: -208.442858 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -45.228 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: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -738.600577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.600577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.600577 (E_RNA) where: Base-Base interactions energy: -418.601 where: short stacking energy: -156.818 Base-Backbone interact. energy: 8.424 local terms energy: -202.423111 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -43.026 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: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -739.610904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.610904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.610904 (E_RNA) where: Base-Base interactions energy: -409.490 where: short stacking energy: -160.946 Base-Backbone interact. energy: 1.993 local terms energy: -206.113752 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -30.120 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: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -726.217037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.217037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.217037 (E_RNA) where: Base-Base interactions energy: -402.719 where: short stacking energy: -149.792 Base-Backbone interact. energy: 7.804 local terms energy: -205.302083 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -43.453 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: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -715.945400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.945400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945400 (E_RNA) where: Base-Base interactions energy: -396.300 where: short stacking energy: -146.742 Base-Backbone interact. energy: 1.906 local terms energy: -195.551811 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -40.656 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: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -719.263663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.263663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263663 (E_RNA) where: Base-Base interactions energy: -394.619 where: short stacking energy: -148.545 Base-Backbone interact. energy: 2.224 local terms energy: -200.868662 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -30.341 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: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -731.403466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.403466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.403466 (E_RNA) where: Base-Base interactions energy: -402.583 where: short stacking energy: -152.796 Base-Backbone interact. energy: 4.173 local terms energy: -206.993221 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -44.558 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: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -713.544035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.544035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.544035 (E_RNA) where: Base-Base interactions energy: -394.806 where: short stacking energy: -156.314 Base-Backbone interact. energy: 3.546 local terms energy: -196.283395 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -42.693 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: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -722.817877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.817877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.617877 (E_RNA) where: Base-Base interactions energy: -403.759 where: short stacking energy: -155.917 Base-Backbone interact. energy: 2.405 local terms energy: -197.263377 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -744.601502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.601502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.601502 (E_RNA) where: Base-Base interactions energy: -414.849 where: short stacking energy: -158.662 Base-Backbone interact. energy: 4.389 local terms energy: -208.141106 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -44.680 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: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -742.045353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.045353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.045353 (E_RNA) where: Base-Base interactions energy: -411.046 where: short stacking energy: -156.010 Base-Backbone interact. energy: 1.893 local terms energy: -206.892243 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -45.128 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: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -741.655614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.655614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.655614 (E_RNA) where: Base-Base interactions energy: -414.757 where: short stacking energy: -163.763 Base-Backbone interact. energy: 5.178 local terms energy: -206.076131 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -32.467 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: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -731.292651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.292651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.292651 (E_RNA) where: Base-Base interactions energy: -410.028 where: short stacking energy: -152.507 Base-Backbone interact. energy: 9.195 local terms energy: -204.459464 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -31.058 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: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -739.618930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.618930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.618930 (E_RNA) where: Base-Base interactions energy: -407.390 where: short stacking energy: -156.860 Base-Backbone interact. energy: 2.029 local terms energy: -208.257696 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -42.992 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: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -723.327522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.327522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.327522 (E_RNA) where: Base-Base interactions energy: -396.940 where: short stacking energy: -151.338 Base-Backbone interact. energy: 3.606 local terms energy: -203.993391 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -43.130 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -32.206 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: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -728.170028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.170028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.170028 (E_RNA) where: Base-Base interactions energy: -405.606 where: short stacking energy: -154.902 Base-Backbone interact. energy: 1.945 local terms energy: -198.508882 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -31.489 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: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -732.494486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.494486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.494486 (E_RNA) where: Base-Base interactions energy: -407.986 where: short stacking energy: -146.434 Base-Backbone interact. energy: 1.876 local terms energy: -200.384275 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -41.029 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: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -722.420772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.420772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.420772 (E_RNA) where: Base-Base interactions energy: -394.778 where: short stacking energy: -154.334 Base-Backbone interact. energy: 1.889 local terms energy: -203.532054 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -34.207 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: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -719.299015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.299015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.299015 (E_RNA) where: Base-Base interactions energy: -392.623 where: short stacking energy: -151.266 Base-Backbone interact. energy: 1.893 local terms energy: -202.568457 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -31.316 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: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -744.680375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.680375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.680375 (E_RNA) where: Base-Base interactions energy: -407.935 where: short stacking energy: -158.620 Base-Backbone interact. energy: 0.755 local terms energy: -211.501197 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -45.287 flat angles P-C4'-P energy: -32.548 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: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -749.432351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.432351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.432351 (E_RNA) where: Base-Base interactions energy: -421.337 where: short stacking energy: -158.108 Base-Backbone interact. energy: 1.842 local terms energy: -203.937478 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -44.896 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: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -744.837823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.837823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.837823 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -157.783 Base-Backbone interact. energy: 1.960 local terms energy: -209.578504 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -32.856 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: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -741.571030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.571030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.571030 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -154.124 Base-Backbone interact. energy: 1.150 local terms energy: -207.760187 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -44.320 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: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -735.830500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.830500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.830500 (E_RNA) where: Base-Base interactions energy: -410.460 where: short stacking energy: -165.607 Base-Backbone interact. energy: 7.983 local terms energy: -207.353855 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -45.984 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: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -738.443778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.443778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.443778 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -162.119 Base-Backbone interact. energy: 7.809 local terms energy: -203.088253 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -45.451 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: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -729.515391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.515391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.515391 (E_RNA) where: Base-Base interactions energy: -399.536 where: short stacking energy: -151.200 Base-Backbone interact. energy: 1.136 local terms energy: -205.114998 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -42.632 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: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -720.895910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.895910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.895910 (E_RNA) where: Base-Base interactions energy: -396.786 where: short stacking energy: -150.266 Base-Backbone interact. energy: 2.416 local terms energy: -200.526644 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -41.897 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: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -725.365447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.365447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.365447 (E_RNA) where: Base-Base interactions energy: -405.922 where: short stacking energy: -149.198 Base-Backbone interact. energy: 6.627 local terms energy: -200.071021 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -28.961 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: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -724.939506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.939506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.939506 (E_RNA) where: Base-Base interactions energy: -402.172 where: short stacking energy: -151.156 Base-Backbone interact. energy: 2.156 local terms energy: -198.924108 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -45.632 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: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -742.846834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.846834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.846834 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -156.280 Base-Backbone interact. energy: 5.939 local terms energy: -208.424873 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -32.570 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: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -744.618838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.618838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.618838 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -158.815 Base-Backbone interact. energy: 1.701 local terms energy: -207.309244 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -31.932 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: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -739.082501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.082501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.082501 (E_RNA) where: Base-Base interactions energy: -413.654 where: short stacking energy: -157.587 Base-Backbone interact. energy: 2.441 local terms energy: -201.869569 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -45.048 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: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -739.223941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.223941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.223941 (E_RNA) where: Base-Base interactions energy: -413.406 where: short stacking energy: -163.744 Base-Backbone interact. energy: 4.412 local terms energy: -204.230048 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -28.811 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: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -736.983216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.983216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.983216 (E_RNA) where: Base-Base interactions energy: -405.427 where: short stacking energy: -156.659 Base-Backbone interact. energy: 1.674 local terms energy: -207.230181 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -43.423 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: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -730.867220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.867220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.867220 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -153.870 Base-Backbone interact. energy: 2.342 local terms energy: -206.248214 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -34.439 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: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -726.756776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.756776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.756776 (E_RNA) where: Base-Base interactions energy: -401.210 where: short stacking energy: -161.433 Base-Backbone interact. energy: 1.858 local terms energy: -201.404939 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -32.660 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: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -721.921306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.921306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.921306 (E_RNA) where: Base-Base interactions energy: -396.217 where: short stacking energy: -148.852 Base-Backbone interact. energy: 6.744 local terms energy: -206.448142 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -40.972 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -732.767374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.767374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.767374 (E_RNA) where: Base-Base interactions energy: -412.744 where: short stacking energy: -156.104 Base-Backbone interact. energy: 3.322 local terms energy: -197.345949 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -40.675 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: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -728.105268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.105268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.105268 (E_RNA) where: Base-Base interactions energy: -397.350 where: short stacking energy: -159.148 Base-Backbone interact. energy: 3.882 local terms energy: -208.637376 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -31.674 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -747.225509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.225509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.225509 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -153.438 Base-Backbone interact. energy: 1.419 local terms energy: -208.774739 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -46.219 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: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -742.166253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.166253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.166253 (E_RNA) where: Base-Base interactions energy: -417.838 where: short stacking energy: -152.833 Base-Backbone interact. energy: 8.387 local terms energy: -206.714944 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -41.526 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: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -734.209107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.209107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.209107 (E_RNA) where: Base-Base interactions energy: -412.300 where: short stacking energy: -158.920 Base-Backbone interact. energy: 8.375 local terms energy: -204.284220 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -31.384 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: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -753.851710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.851710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.851710 (E_RNA) where: Base-Base interactions energy: -425.639 where: short stacking energy: -156.378 Base-Backbone interact. energy: 7.879 local terms energy: -210.091585 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -45.473 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: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -747.351349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.351349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.351349 (E_RNA) where: Base-Base interactions energy: -416.831 where: short stacking energy: -158.697 Base-Backbone interact. energy: 2.037 local terms energy: -206.557359 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -28.537 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -726.159385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.159385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.159385 (E_RNA) where: Base-Base interactions energy: -392.531 where: short stacking energy: -152.272 Base-Backbone interact. energy: 2.619 local terms energy: -210.247544 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -42.848 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: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -722.872748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.872748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.872748 (E_RNA) where: Base-Base interactions energy: -403.183 where: short stacking energy: -158.824 Base-Backbone interact. energy: 7.781 local terms energy: -201.469985 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -42.716 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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -729.801434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.801434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.801434 (E_RNA) where: Base-Base interactions energy: -407.093 where: short stacking energy: -152.628 Base-Backbone interact. energy: 1.798 local terms energy: -198.505601 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -30.115 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: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -714.309674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.309674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.309674 (E_RNA) where: Base-Base interactions energy: -392.536 where: short stacking energy: -151.796 Base-Backbone interact. energy: 2.615 local terms energy: -198.388797 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -41.705 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: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -725.991175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.991175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.791175 (E_RNA) where: Base-Base interactions energy: -396.036 where: short stacking energy: -153.345 Base-Backbone interact. energy: 1.111 local terms energy: -206.865953 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -731.238239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.238239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.238239 (E_RNA) where: Base-Base interactions energy: -406.556 where: short stacking energy: -153.012 Base-Backbone interact. energy: 6.611 local terms energy: -205.293650 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -42.516 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: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -744.395268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.395268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.395268 (E_RNA) where: Base-Base interactions energy: -410.883 where: short stacking energy: -164.670 Base-Backbone interact. energy: 1.796 local terms energy: -209.308467 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -32.853 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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -750.856579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.856579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.856579 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -156.471 Base-Backbone interact. energy: 7.574 local terms energy: -210.753244 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -43.082 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: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -730.684555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.684555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.684555 (E_RNA) where: Base-Base interactions energy: -407.254 where: short stacking energy: -153.585 Base-Backbone interact. energy: 7.750 local terms energy: -205.181163 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -41.275 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: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -739.252953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.252953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.252953 (E_RNA) where: Base-Base interactions energy: -408.660 where: short stacking energy: -157.579 Base-Backbone interact. energy: 3.302 local terms energy: -207.895750 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -45.198 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: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -740.059585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.059585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.059585 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -165.637 Base-Backbone interact. energy: 1.980 local terms energy: -198.849658 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -45.092 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: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -734.698776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.698776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.698776 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -152.141 Base-Backbone interact. energy: 1.966 local terms energy: -202.167204 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -42.878 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: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -722.063352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.063352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.063352 (E_RNA) where: Base-Base interactions energy: -396.763 where: short stacking energy: -145.945 Base-Backbone interact. energy: 3.797 local terms energy: -203.097001 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -39.623 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: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -719.777410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.777410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777410 (E_RNA) where: Base-Base interactions energy: -397.635 where: short stacking energy: -159.870 Base-Backbone interact. energy: 7.601 local terms energy: -203.742575 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -32.008 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: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -723.214212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.214212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.214212 (E_RNA) where: Base-Base interactions energy: -404.889 where: short stacking energy: -159.678 Base-Backbone interact. energy: 7.222 local terms energy: -199.547135 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -46.398 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: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -738.347939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.347939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.347939 (E_RNA) where: Base-Base interactions energy: -410.253 where: short stacking energy: -161.320 Base-Backbone interact. energy: 7.921 local terms energy: -210.015973 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -45.334 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: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -749.269410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.269410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.269410 (E_RNA) where: Base-Base interactions energy: -416.681 where: short stacking energy: -157.774 Base-Backbone interact. energy: 4.344 local terms energy: -210.932723 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -43.966 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -742.690696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.690696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.690696 (E_RNA) where: Base-Base interactions energy: -414.842 where: short stacking energy: -157.043 Base-Backbone interact. energy: 3.004 local terms energy: -204.852918 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -45.280 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: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -743.581699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.581699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.581699 (E_RNA) where: Base-Base interactions energy: -416.690 where: short stacking energy: -153.536 Base-Backbone interact. energy: 7.118 local terms energy: -208.009736 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -34.084 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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -729.976133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.976133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.976133 (E_RNA) where: Base-Base interactions energy: -404.556 where: short stacking energy: -158.111 Base-Backbone interact. energy: 2.577 local terms energy: -201.997483 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -29.475 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: 405 Temperature: 1.150000 Total energy: -729.182916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.182916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.182916 (E_RNA) where: Base-Base interactions energy: -400.726 where: short stacking energy: -157.979 Base-Backbone interact. energy: 1.838 local terms energy: -204.295542 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -32.239 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: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -734.274706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.274706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.274706 (E_RNA) where: Base-Base interactions energy: -401.992 where: short stacking energy: -155.069 Base-Backbone interact. energy: 1.448 local terms energy: -207.730119 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -45.134 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: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -721.902731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.902731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.902731 (E_RNA) where: Base-Base interactions energy: -400.529 where: short stacking energy: -153.044 Base-Backbone interact. energy: 7.485 local terms energy: -202.858880 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -44.907 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: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -716.706380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.706380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.706380 (E_RNA) where: Base-Base interactions energy: -396.120 where: short stacking energy: -149.710 Base-Backbone interact. energy: 2.935 local terms energy: -197.521213 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -42.632 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: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -715.847912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.847912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.847912 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -153.824 Base-Backbone interact. energy: 8.713 local terms energy: -197.661500 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -42.793 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: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -751.535973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.535973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.535973 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -165.341 Base-Backbone interact. energy: 2.761 local terms energy: -209.038745 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -32.767 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: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -741.617941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.617941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.617941 (E_RNA) where: Base-Base interactions energy: -409.925 where: short stacking energy: -160.010 Base-Backbone interact. energy: 2.338 local terms energy: -208.031015 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -30.224 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: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -745.536780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.536780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.536780 (E_RNA) where: Base-Base interactions energy: -415.076 where: short stacking energy: -151.422 Base-Backbone interact. energy: 1.025 local terms energy: -205.485786 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -29.957 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: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -741.715744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.715744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.715744 (E_RNA) where: Base-Base interactions energy: -416.357 where: short stacking energy: -153.855 Base-Backbone interact. energy: 1.723 local terms energy: -201.081257 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -43.586 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: 406 Temperature: 1.100000 Total energy: -726.649848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.649848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.649848 (E_RNA) where: Base-Base interactions energy: -409.503 where: short stacking energy: -160.040 Base-Backbone interact. energy: 1.802 local terms energy: -192.949622 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -30.116 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: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -734.251018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.251018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.251018 (E_RNA) where: Base-Base interactions energy: -401.239 where: short stacking energy: -156.270 Base-Backbone interact. energy: 0.551 local terms energy: -207.563219 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -31.237 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: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -726.249187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.249187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.249187 (E_RNA) where: Base-Base interactions energy: -401.140 where: short stacking energy: -155.554 Base-Backbone interact. energy: 5.801 local terms energy: -204.910854 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -32.103 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: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -738.596921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.596921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.596921 (E_RNA) where: Base-Base interactions energy: -407.917 where: short stacking energy: -148.406 Base-Backbone interact. energy: 1.922 local terms energy: -206.602381 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -32.001 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: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -715.337466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.337466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.337466 (E_RNA) where: Base-Base interactions energy: -396.325 where: short stacking energy: -152.314 Base-Backbone interact. energy: 8.313 local terms energy: -201.325473 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -31.518 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -732.769487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.769487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.769487 (E_RNA) where: Base-Base interactions energy: -406.575 where: short stacking energy: -156.035 Base-Backbone interact. energy: 2.114 local terms energy: -202.308835 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -31.602 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: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -747.713307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.713307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.713307 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -163.577 Base-Backbone interact. energy: 6.044 local terms energy: -207.875166 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -44.824 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: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -740.558052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.558052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.558052 (E_RNA) where: Base-Base interactions energy: -416.410 where: short stacking energy: -156.113 Base-Backbone interact. energy: 7.811 local terms energy: -205.959078 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -32.466 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: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -739.676858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.676858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.676858 (E_RNA) where: Base-Base interactions energy: -411.583 where: short stacking energy: -162.900 Base-Backbone interact. energy: 2.319 local terms energy: -204.412274 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -29.237 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: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -738.489649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.489649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.489649 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -152.461 Base-Backbone interact. energy: 0.618 local terms energy: -206.781868 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -32.154 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: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -743.520469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.520469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.520469 (E_RNA) where: Base-Base interactions energy: -418.061 where: short stacking energy: -162.664 Base-Backbone interact. energy: 4.010 local terms energy: -203.468748 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -45.478 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: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -733.309863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.309863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.309863 (E_RNA) where: Base-Base interactions energy: -403.058 where: short stacking energy: -155.401 Base-Backbone interact. energy: 2.087 local terms energy: -206.339508 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -34.453 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: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -727.880023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.880023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.880023 (E_RNA) where: Base-Base interactions energy: -401.397 where: short stacking energy: -151.165 Base-Backbone interact. energy: 4.239 local terms energy: -204.722065 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -33.404 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: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -729.438196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.438196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.438196 (E_RNA) where: Base-Base interactions energy: -398.030 where: short stacking energy: -150.742 Base-Backbone interact. energy: 1.201 local terms energy: -206.609070 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -43.818 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: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -725.984972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.984972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.984972 (E_RNA) where: Base-Base interactions energy: -395.409 where: short stacking energy: -150.680 Base-Backbone interact. energy: 2.604 local terms energy: -207.179913 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -42.055 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: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -716.307624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.307624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.307624 (E_RNA) where: Base-Base interactions energy: -388.378 where: short stacking energy: -149.874 Base-Backbone interact. energy: 1.280 local terms energy: -203.209108 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -30.645 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: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -742.596419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.596419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.596419 (E_RNA) where: Base-Base interactions energy: -412.134 where: short stacking energy: -152.916 Base-Backbone interact. energy: 4.972 local terms energy: -209.433708 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -46.051 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: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -750.015036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.015036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.015036 (E_RNA) where: Base-Base interactions energy: -418.621 where: short stacking energy: -163.454 Base-Backbone interact. energy: 2.259 local terms energy: -207.652457 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -45.716 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: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -742.654508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.654508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.654508 (E_RNA) where: Base-Base interactions energy: -416.207 where: short stacking energy: -160.243 Base-Backbone interact. energy: 1.757 local terms energy: -202.204587 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -44.107 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: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -736.282549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.282549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.282549 (E_RNA) where: Base-Base interactions energy: -411.190 where: short stacking energy: -164.572 Base-Backbone interact. energy: 3.448 local terms energy: -202.540225 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -31.009 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: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -732.977593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.977593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.977593 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -153.348 Base-Backbone interact. energy: 1.438 local terms energy: -202.930314 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -44.095 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: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -730.668733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.668733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.668733 (E_RNA) where: Base-Base interactions energy: -403.431 where: short stacking energy: -162.181 Base-Backbone interact. energy: 1.526 local terms energy: -202.764135 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -28.158 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: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -726.989389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.989389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.989389 (E_RNA) where: Base-Base interactions energy: -408.237 where: short stacking energy: -149.639 Base-Backbone interact. energy: 8.031 local terms energy: -200.783218 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -41.898 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: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -733.736643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.736643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.736643 (E_RNA) where: Base-Base interactions energy: -403.954 where: short stacking energy: -148.996 Base-Backbone interact. energy: 1.907 local terms energy: -205.689715 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -29.983 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: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -727.375930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.375930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.375930 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -158.072 Base-Backbone interact. energy: 1.723 local terms energy: -197.582525 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -44.715 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: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -707.685159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.685159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.685159 (E_RNA) where: Base-Base interactions energy: -389.979 where: short stacking energy: -147.791 Base-Backbone interact. energy: 7.640 local terms energy: -199.345889 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -40.801 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: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -742.304648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.304648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.304648 (E_RNA) where: Base-Base interactions energy: -408.103 where: short stacking energy: -158.148 Base-Backbone interact. energy: 0.683 local terms energy: -208.884783 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -31.603 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: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -745.285595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.285595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.285595 (E_RNA) where: Base-Base interactions energy: -417.271 where: short stacking energy: -164.882 Base-Backbone interact. energy: 0.831 local terms energy: -202.846202 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -45.778 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: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -744.056251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.056251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.056251 (E_RNA) where: Base-Base interactions energy: -415.647 where: short stacking energy: -154.437 Base-Backbone interact. energy: 4.067 local terms energy: -206.476220 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -29.532 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: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -737.238453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.238453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.238453 (E_RNA) where: Base-Base interactions energy: -411.048 where: short stacking energy: -152.869 Base-Backbone interact. energy: 7.073 local terms energy: -207.263788 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -34.489 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: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -736.215075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.215075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.215075 (E_RNA) where: Base-Base interactions energy: -410.741 where: short stacking energy: -158.452 Base-Backbone interact. energy: 3.346 local terms energy: -202.820457 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -32.107 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: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -725.224853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.224853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.224853 (E_RNA) where: Base-Base interactions energy: -403.620 where: short stacking energy: -154.696 Base-Backbone interact. energy: 6.971 local terms energy: -202.575971 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -44.866 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: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -731.735200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.735200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.735200 (E_RNA) where: Base-Base interactions energy: -411.765 where: short stacking energy: -153.913 Base-Backbone interact. energy: 1.530 local terms energy: -195.500483 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: -126.000 (S_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: 409 Temperature: 1.250000 Total energy: -725.099264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.099264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.099264 (E_RNA) where: Base-Base interactions energy: -398.027 where: short stacking energy: -155.164 Base-Backbone interact. energy: 2.149 local terms energy: -203.220985 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -40.598 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: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -726.355296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.355296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.355296 (E_RNA) where: Base-Base interactions energy: -405.044 where: short stacking energy: -157.175 Base-Backbone interact. energy: 2.316 local terms energy: -197.627708 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -29.489 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: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -706.913763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.913763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.913763 (E_RNA) where: Base-Base interactions energy: -385.580 where: short stacking energy: -142.489 Base-Backbone interact. energy: 1.924 local terms energy: -197.257733 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -42.469 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: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -737.948633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.948633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.948633 (E_RNA) where: Base-Base interactions energy: -405.278 where: short stacking energy: -159.505 Base-Backbone interact. energy: 3.429 local terms energy: -210.100198 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -44.083 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: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -746.046655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.046655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.046655 (E_RNA) where: Base-Base interactions energy: -421.490 where: short stacking energy: -160.542 Base-Backbone interact. energy: 2.046 local terms energy: -200.602299 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -32.756 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: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -726.064614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.064614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.064614 (E_RNA) where: Base-Base interactions energy: -399.809 where: short stacking energy: -153.615 Base-Backbone interact. energy: 7.726 local terms energy: -207.981774 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -30.801 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: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -738.194162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.194162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.194162 (E_RNA) where: Base-Base interactions energy: -408.348 where: short stacking energy: -150.741 Base-Backbone interact. energy: 2.580 local terms energy: -206.425947 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -45.622 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: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -730.045949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.045949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.845949 (E_RNA) where: Base-Base interactions energy: -407.201 where: short stacking energy: -163.605 Base-Backbone interact. energy: 5.836 local terms energy: -204.480944 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -40.777 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: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -742.872014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.872014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.872014 (E_RNA) where: Base-Base interactions energy: -406.778 where: short stacking energy: -155.966 Base-Backbone interact. energy: 0.566 local terms energy: -210.659999 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -34.685 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: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -726.621779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.621779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.621779 (E_RNA) where: Base-Base interactions energy: -399.791 where: short stacking energy: -154.976 Base-Backbone interact. energy: 3.530 local terms energy: -204.360820 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -42.300 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: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -727.533485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.533485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.533485 (E_RNA) where: Base-Base interactions energy: -402.926 where: short stacking energy: -151.920 Base-Backbone interact. energy: 7.868 local terms energy: -206.475956 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -33.447 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: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -707.919593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.919593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.919593 (E_RNA) where: Base-Base interactions energy: -386.756 where: short stacking energy: -149.639 Base-Backbone interact. energy: 2.029 local terms energy: -197.193113 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -32.066 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) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -712.658553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.658553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.458553 (E_RNA) where: Base-Base interactions energy: -386.654 where: short stacking energy: -151.058 Base-Backbone interact. energy: 4.657 local terms energy: -206.461881 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -747.489988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.489988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.489988 (E_RNA) where: Base-Base interactions energy: -420.174 where: short stacking energy: -155.392 Base-Backbone interact. energy: 9.813 local terms energy: -211.129071 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -33.649 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: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -741.920092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.920092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.920092 (E_RNA) where: Base-Base interactions energy: -410.572 where: short stacking energy: -159.319 Base-Backbone interact. energy: 2.498 local terms energy: -207.846005 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -34.898 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: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -732.292222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.292222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.292222 (E_RNA) where: Base-Base interactions energy: -402.449 where: short stacking energy: -159.043 Base-Backbone interact. energy: 7.757 local terms energy: -211.600151 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -46.711 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: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -728.756946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.756946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.756946 (E_RNA) where: Base-Base interactions energy: -399.457 where: short stacking energy: -154.403 Base-Backbone interact. energy: 4.157 local terms energy: -207.457068 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -29.431 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: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -733.325181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.325181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.325181 (E_RNA) where: Base-Base interactions energy: -405.220 where: short stacking energy: -161.096 Base-Backbone interact. energy: 3.491 local terms energy: -205.595945 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -31.218 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -735.022975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.022975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.022975 (E_RNA) where: Base-Base interactions energy: -407.140 where: short stacking energy: -153.120 Base-Backbone interact. energy: 4.913 local terms energy: -206.796510 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -30.500 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: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -732.620171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.620171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.620171 (E_RNA) where: Base-Base interactions energy: -401.633 where: short stacking energy: -145.868 Base-Backbone interact. energy: 2.025 local terms energy: -207.012153 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -41.843 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: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -721.005543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.005543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.005543 (E_RNA) where: Base-Base interactions energy: -397.839 where: short stacking energy: -151.298 Base-Backbone interact. energy: 6.890 local terms energy: -204.056350 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -34.192 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: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -714.314297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.314297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.314297 (E_RNA) where: Base-Base interactions energy: -384.440 where: short stacking energy: -147.441 Base-Backbone interact. energy: 4.059 local terms energy: -207.933121 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -42.374 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: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -716.503255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.503255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.503255 (E_RNA) where: Base-Base interactions energy: -398.101 where: short stacking energy: -158.067 Base-Backbone interact. energy: 8.026 local terms energy: -200.428353 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -46.279 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: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -743.789061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.789061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.789061 (E_RNA) where: Base-Base interactions energy: -407.789 where: short stacking energy: -149.116 Base-Backbone interact. energy: 1.919 local terms energy: -211.919427 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -36.658 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: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -740.037604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.037604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.037604 (E_RNA) where: Base-Base interactions energy: -411.704 where: short stacking energy: -149.617 Base-Backbone interact. energy: 3.873 local terms energy: -206.206512 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -43.986 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: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -736.956424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.956424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.956424 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -152.953 Base-Backbone interact. energy: 1.743 local terms energy: -206.770674 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -43.458 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: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -732.438489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.438489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.438489 (E_RNA) where: Base-Base interactions energy: -398.990 where: short stacking energy: -158.307 Base-Backbone interact. energy: 3.279 local terms energy: -210.727239 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -35.944 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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -735.098479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.098479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.098479 (E_RNA) where: Base-Base interactions energy: -408.718 where: short stacking energy: -158.276 Base-Backbone interact. energy: 2.015 local terms energy: -202.395497 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -45.536 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: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -745.171603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.171603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.171603 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -155.376 Base-Backbone interact. energy: 1.586 local terms energy: -202.826020 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -32.047 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: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -721.337885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.337885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.337885 (E_RNA) where: Base-Base interactions energy: -393.256 where: short stacking energy: -151.694 Base-Backbone interact. energy: 1.489 local terms energy: -203.570528 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -33.696 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: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -714.045634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.045634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.045634 (E_RNA) where: Base-Base interactions energy: -394.320 where: short stacking energy: -151.378 Base-Backbone interact. energy: 8.275 local terms energy: -202.000060 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -45.225 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: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -722.381464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.381464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.381464 (E_RNA) where: Base-Base interactions energy: -389.033 where: short stacking energy: -149.076 Base-Backbone interact. energy: 2.068 local terms energy: -209.415818 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -45.552 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: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -702.950865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.950865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.950865 (E_RNA) where: Base-Base interactions energy: -387.828 where: short stacking energy: -141.145 Base-Backbone interact. energy: 2.734 local terms energy: -191.857010 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -38.527 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: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -751.698848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.698848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.698848 (E_RNA) where: Base-Base interactions energy: -426.765 where: short stacking energy: -159.344 Base-Backbone interact. energy: 3.009 local terms energy: -201.943366 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -41.683 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: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -743.810209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.810209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.810209 (E_RNA) where: Base-Base interactions energy: -412.962 where: short stacking energy: -160.110 Base-Backbone interact. energy: 2.019 local terms energy: -206.866624 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -44.369 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: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -740.637287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.637287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.637287 (E_RNA) where: Base-Base interactions energy: -413.526 where: short stacking energy: -163.288 Base-Backbone interact. energy: 7.849 local terms energy: -208.959967 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -47.199 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: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -740.562034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.562034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.562034 (E_RNA) where: Base-Base interactions energy: -410.452 where: short stacking energy: -161.142 Base-Backbone interact. energy: 1.968 local terms energy: -206.078395 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -46.007 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: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -734.401657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.401657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.401657 (E_RNA) where: Base-Base interactions energy: -412.477 where: short stacking energy: -153.225 Base-Backbone interact. energy: 7.688 local terms energy: -203.612494 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -30.506 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: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -731.546458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.546458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.546458 (E_RNA) where: Base-Base interactions energy: -409.795 where: short stacking energy: -155.816 Base-Backbone interact. energy: 4.405 local terms energy: -200.156689 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -43.729 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: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -730.265743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.265743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.265743 (E_RNA) where: Base-Base interactions energy: -411.972 where: short stacking energy: -153.162 Base-Backbone interact. energy: 6.317 local terms energy: -198.610763 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -30.645 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: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -722.809542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.809542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.809542 (E_RNA) where: Base-Base interactions energy: -402.232 where: short stacking energy: -152.313 Base-Backbone interact. energy: 2.994 local terms energy: -197.571258 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -33.038 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: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -716.430125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.430125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.430125 (E_RNA) where: Base-Base interactions energy: -400.166 where: short stacking energy: -154.207 Base-Backbone interact. energy: 8.096 local terms energy: -198.359670 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -38.153 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: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -723.341876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.341876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.341876 (E_RNA) where: Base-Base interactions energy: -395.046 where: short stacking energy: -155.001 Base-Backbone interact. energy: 0.915 local terms energy: -203.211703 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -45.796 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: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -750.097735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.097735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.097735 (E_RNA) where: Base-Base interactions energy: -419.278 where: short stacking energy: -155.960 Base-Backbone interact. energy: 2.597 local terms energy: -207.416919 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -44.692 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: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -743.971405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.971405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.971405 (E_RNA) where: Base-Base interactions energy: -404.903 where: short stacking energy: -164.093 Base-Backbone interact. energy: 1.625 local terms energy: -214.693881 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -34.050 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: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -733.984352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.984352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.984352 (E_RNA) where: Base-Base interactions energy: -400.595 where: short stacking energy: -156.832 Base-Backbone interact. energy: 1.747 local terms energy: -209.136801 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -44.230 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: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -733.137368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.137368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.137368 (E_RNA) where: Base-Base interactions energy: -404.113 where: short stacking energy: -157.030 Base-Backbone interact. energy: 1.936 local terms energy: -204.960307 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -44.590 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: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -728.504594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.504594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.504594 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -149.501 Base-Backbone interact. energy: 9.180 local terms energy: -202.469561 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -42.463 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: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -733.856929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.856929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.856929 (E_RNA) where: Base-Base interactions energy: -403.691 where: short stacking energy: -155.612 Base-Backbone interact. energy: 1.886 local terms energy: -206.052047 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -34.217 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: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -728.195029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.195029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.195029 (E_RNA) where: Base-Base interactions energy: -400.827 where: short stacking energy: -156.310 Base-Backbone interact. energy: 2.403 local terms energy: -203.771695 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -34.382 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: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -721.913989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.913989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.913989 (E_RNA) where: Base-Base interactions energy: -400.709 where: short stacking energy: -154.190 Base-Backbone interact. energy: 6.217 local terms energy: -201.422772 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -719.327734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.327734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.327734 (E_RNA) where: Base-Base interactions energy: -393.503 where: short stacking energy: -153.513 Base-Backbone interact. energy: 2.074 local terms energy: -201.898078 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -43.555 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: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -714.637928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.637928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.637928 (E_RNA) where: Base-Base interactions energy: -395.428 where: short stacking energy: -153.109 Base-Backbone interact. energy: 8.806 local terms energy: -202.015847 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -43.829 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: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -756.124146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.124146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.124146 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -157.954 Base-Backbone interact. energy: 0.403 local terms energy: -208.887873 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -45.903 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: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -743.385951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.385951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.385951 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -162.666 Base-Backbone interact. energy: 2.305 local terms energy: -208.538532 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -34.252 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: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -742.992199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.992199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.992199 (E_RNA) where: Base-Base interactions energy: -412.371 where: short stacking energy: -158.701 Base-Backbone interact. energy: 7.888 local terms energy: -212.508814 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -32.984 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: 415 Temperature: 1.050000 Total energy: -736.486684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.486684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.486684 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -149.708 Base-Backbone interact. energy: 3.574 local terms energy: -203.799936 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -34.607 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: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -725.490132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.490132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.490132 (E_RNA) where: Base-Base interactions energy: -399.372 where: short stacking energy: -154.995 Base-Backbone interact. energy: 6.758 local terms energy: -206.876530 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -41.133 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: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -732.596658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.596658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.596658 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -152.193 Base-Backbone interact. energy: 2.012 local terms energy: -203.454280 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -40.488 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: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -725.953168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.953168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.953168 (E_RNA) where: Base-Base interactions energy: -396.473 where: short stacking energy: -152.438 Base-Backbone interact. energy: 3.505 local terms energy: -206.985582 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -44.653 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: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -726.892867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.892867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.892867 (E_RNA) where: Base-Base interactions energy: -395.680 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.073 local terms energy: -205.139531 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -30.741 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: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -719.250936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.250936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.250936 (E_RNA) where: Base-Base interactions energy: -399.209 where: short stacking energy: -152.160 Base-Backbone interact. energy: 6.430 local terms energy: -200.471958 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -42.516 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: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -730.410264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.410264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.410264 (E_RNA) where: Base-Base interactions energy: -402.731 where: short stacking energy: -151.883 Base-Backbone interact. energy: 4.737 local terms energy: -206.415788 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -31.840 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: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -748.605391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.605391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.605391 (E_RNA) where: Base-Base interactions energy: -418.363 where: short stacking energy: -155.306 Base-Backbone interact. energy: 4.328 local terms energy: -208.569779 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -31.751 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: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -752.700040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.700040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.700040 (E_RNA) where: Base-Base interactions energy: -423.801 where: short stacking energy: -158.049 Base-Backbone interact. energy: 1.965 local terms energy: -204.864277 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -45.028 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: 416 Temperature: 1.000000 Total energy: -738.080605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.080605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.080605 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -159.761 Base-Backbone interact. energy: 7.910 local terms energy: -208.623527 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -34.867 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: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -736.752365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.752365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.752365 (E_RNA) where: Base-Base interactions energy: -410.236 where: short stacking energy: -158.612 Base-Backbone interact. energy: 5.943 local terms energy: -206.459177 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -31.891 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: 416 Temperature: 1.100000 Total energy: -744.592818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.592818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.592818 (E_RNA) where: Base-Base interactions energy: -414.448 where: short stacking energy: -154.677 Base-Backbone interact. energy: 0.858 local terms energy: -205.002263 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -43.808 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: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -729.794439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.794439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.794439 (E_RNA) where: Base-Base interactions energy: -404.949 where: short stacking energy: -156.457 Base-Backbone interact. energy: 9.674 local terms energy: -208.520014 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -30.970 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: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -724.419236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.419236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.419236 (E_RNA) where: Base-Base interactions energy: -398.576 where: short stacking energy: -154.369 Base-Backbone interact. energy: 2.938 local terms energy: -202.781828 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -41.588 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: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -721.487362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.487362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.487362 (E_RNA) where: Base-Base interactions energy: -393.056 where: short stacking energy: -153.049 Base-Backbone interact. energy: 2.972 local terms energy: -205.403391 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -32.207 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: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -717.187002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.187002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.187002 (E_RNA) where: Base-Base interactions energy: -392.102 where: short stacking energy: -150.666 Base-Backbone interact. energy: 5.073 local terms energy: -204.157265 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -34.282 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: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -735.653395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.653395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.653395 (E_RNA) where: Base-Base interactions energy: -409.034 where: short stacking energy: -157.488 Base-Backbone interact. energy: 5.330 local terms energy: -205.948682 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -32.029 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: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -755.835399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.835399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.835399 (E_RNA) where: Base-Base interactions energy: -422.580 where: short stacking energy: -158.604 Base-Backbone interact. energy: 2.207 local terms energy: -209.461676 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -32.921 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: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -741.579885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.579885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.579885 (E_RNA) where: Base-Base interactions energy: -417.916 where: short stacking energy: -155.090 Base-Backbone interact. energy: 7.783 local terms energy: -205.447327 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -31.561 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: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -746.729331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.729331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.729331 (E_RNA) where: Base-Base interactions energy: -417.427 where: short stacking energy: -155.343 Base-Backbone interact. energy: 1.658 local terms energy: -204.960034 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -44.317 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: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -728.646165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.646165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.646165 (E_RNA) where: Base-Base interactions energy: -398.631 where: short stacking energy: -152.684 Base-Backbone interact. energy: 0.725 local terms energy: -204.739599 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -33.390 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: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -743.431322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.431322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.431322 (E_RNA) where: Base-Base interactions energy: -412.710 where: short stacking energy: -155.140 Base-Backbone interact. energy: 3.121 local terms energy: -207.841659 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -29.673 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: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -724.431284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.431284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.431284 (E_RNA) where: Base-Base interactions energy: -404.768 where: short stacking energy: -157.957 Base-Backbone interact. energy: 7.557 local terms energy: -201.219541 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -33.497 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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -720.926666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.926666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.926666 (E_RNA) where: Base-Base interactions energy: -395.503 where: short stacking energy: -155.598 Base-Backbone interact. energy: 7.953 local terms energy: -207.376443 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -33.278 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: 417 Temperature: 1.250000 Total energy: -717.258741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.258741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.258741 (E_RNA) where: Base-Base interactions energy: -393.641 where: short stacking energy: -151.794 Base-Backbone interact. energy: 1.945 local terms energy: -199.563029 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -40.245 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: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -719.204666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.204666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.204666 (E_RNA) where: Base-Base interactions energy: -397.723 where: short stacking energy: -156.745 Base-Backbone interact. energy: 7.413 local terms energy: -202.894403 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -33.303 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: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -711.349080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.349080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.349080 (E_RNA) where: Base-Base interactions energy: -385.426 where: short stacking energy: -149.715 Base-Backbone interact. energy: 1.850 local terms energy: -201.773459 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -40.534 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: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -751.997753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.997753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.997753 (E_RNA) where: Base-Base interactions energy: -424.932 where: short stacking energy: -156.500 Base-Backbone interact. energy: 9.239 local terms energy: -210.303863 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -33.797 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: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -743.486432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.486432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.486432 (E_RNA) where: Base-Base interactions energy: -411.376 where: short stacking energy: -161.163 Base-Backbone interact. energy: 1.739 local terms energy: -207.849617 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -44.908 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: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -731.170057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.170057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.170057 (E_RNA) where: Base-Base interactions energy: -403.269 where: short stacking energy: -157.476 Base-Backbone interact. energy: 1.816 local terms energy: -203.717082 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -42.641 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: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -737.751579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.751579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.751579 (E_RNA) where: Base-Base interactions energy: -407.674 where: short stacking energy: -159.827 Base-Backbone interact. energy: 2.518 local terms energy: -206.595352 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -42.729 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: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -741.696069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.696069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.696069 (E_RNA) where: Base-Base interactions energy: -415.546 where: short stacking energy: -162.801 Base-Backbone interact. energy: 3.705 local terms energy: -203.855934 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -29.654 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: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -729.008159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.008159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.008159 (E_RNA) where: Base-Base interactions energy: -401.817 where: short stacking energy: -152.324 Base-Backbone interact. energy: 2.495 local terms energy: -203.685931 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -42.870 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: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -733.562827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.562827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.562827 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -146.378 Base-Backbone interact. energy: 7.416 local terms energy: -204.017155 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -30.263 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: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -717.096322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.096322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.096322 (E_RNA) where: Base-Base interactions energy: -394.651 where: short stacking energy: -156.711 Base-Backbone interact. energy: 2.782 local terms energy: -199.226875 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -42.766 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: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -718.339981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.339981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.339981 (E_RNA) where: Base-Base interactions energy: -389.657 where: short stacking energy: -150.235 Base-Backbone interact. energy: 2.058 local terms energy: -204.740528 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -32.418 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -728.686262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.686262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.486262 (E_RNA) where: Base-Base interactions energy: -398.226 where: short stacking energy: -151.195 Base-Backbone interact. energy: 2.781 local terms energy: -209.041338 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -742.267619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.267619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.267619 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -161.212 Base-Backbone interact. energy: 7.882 local terms energy: -207.868629 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -32.117 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: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -733.387840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.387840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.387840 (E_RNA) where: Base-Base interactions energy: -401.227 where: short stacking energy: -158.050 Base-Backbone interact. energy: 2.126 local terms energy: -208.286551 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -46.077 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: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -746.713948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.713948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.713948 (E_RNA) where: Base-Base interactions energy: -414.907 where: short stacking energy: -161.190 Base-Backbone interact. energy: 2.282 local terms energy: -208.089533 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -32.030 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: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -737.952256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.952256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.952256 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -156.991 Base-Backbone interact. energy: 2.051 local terms energy: -202.251782 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -44.910 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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -745.308628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.308628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.308628 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -160.538 Base-Backbone interact. energy: 1.674 local terms energy: -206.283225 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -43.633 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: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -738.834492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.834492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.834492 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -157.329 Base-Backbone interact. energy: 6.160 local terms energy: -202.867274 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -33.427 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: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -719.391715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.391715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.391715 (E_RNA) where: Base-Base interactions energy: -394.962 where: short stacking energy: -149.755 Base-Backbone interact. energy: 1.437 local terms energy: -199.866809 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -40.206 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: 419 Temperature: 1.250000 Total energy: -722.222599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.222599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.222599 (E_RNA) where: Base-Base interactions energy: -389.758 where: short stacking energy: -145.828 Base-Backbone interact. energy: 2.421 local terms energy: -208.885752 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -32.711 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: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -721.781214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.781214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.781214 (E_RNA) where: Base-Base interactions energy: -397.745 where: short stacking energy: -154.314 Base-Backbone interact. energy: 2.455 local terms energy: -200.490897 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -32.685 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -713.551288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.551288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.551288 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -158.278 Base-Backbone interact. energy: 7.441 local terms energy: -199.510037 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -44.748 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: 420 Temperature: 0.900000 Total energy: -745.227892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.227892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.227892 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -161.621 Base-Backbone interact. energy: 8.239 local terms energy: -210.013732 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -45.447 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: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -740.582517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.582517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.582517 (E_RNA) where: Base-Base interactions energy: -414.656 where: short stacking energy: -155.428 Base-Backbone interact. energy: 2.758 local terms energy: -202.685265 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -43.956 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: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -748.739546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.739546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.739546 (E_RNA) where: Base-Base interactions energy: -416.361 where: short stacking energy: -160.852 Base-Backbone interact. energy: 1.568 local terms energy: -207.946753 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -33.063 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: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -737.727244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.727244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.727244 (E_RNA) where: Base-Base interactions energy: -410.149 where: short stacking energy: -156.955 Base-Backbone interact. energy: 1.362 local terms energy: -202.939879 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -29.729 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: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -736.695944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.695944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.695944 (E_RNA) where: Base-Base interactions energy: -401.744 where: short stacking energy: -150.791 Base-Backbone interact. energy: 1.314 local terms energy: -210.265907 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -44.084 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: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -741.490615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.490615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.490615 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -161.214 Base-Backbone interact. energy: 3.074 local terms energy: -204.544498 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -46.338 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: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -721.289410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.289410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.289410 (E_RNA) where: Base-Base interactions energy: -402.321 where: short stacking energy: -156.240 Base-Backbone interact. energy: 2.769 local terms energy: -195.737531 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -28.063 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: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -717.172526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.172526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.172526 (E_RNA) where: Base-Base interactions energy: -393.812 where: short stacking energy: -145.172 Base-Backbone interact. energy: 1.981 local terms energy: -199.342283 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -41.636 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: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -716.603207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.603207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603207 (E_RNA) where: Base-Base interactions energy: -394.515 where: short stacking energy: -148.892 Base-Backbone interact. energy: 8.923 local terms energy: -205.011087 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -41.659 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: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -721.898826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.898826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898826 (E_RNA) where: Base-Base interactions energy: -397.336 where: short stacking energy: -147.283 Base-Backbone interact. energy: 1.191 local terms energy: -199.754029 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -40.611 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: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -743.844515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.844515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.844515 (E_RNA) where: Base-Base interactions energy: -415.087 where: short stacking energy: -160.127 Base-Backbone interact. energy: 7.022 local terms energy: -209.780180 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -45.178 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -745.720492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.720492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.720492 (E_RNA) where: Base-Base interactions energy: -420.404 where: short stacking energy: -158.504 Base-Backbone interact. energy: 2.901 local terms energy: -202.217376 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -46.484 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: 421 Temperature: 1.000000 Total energy: -745.632108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.632108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.632108 (E_RNA) where: Base-Base interactions energy: -419.223 where: short stacking energy: -157.897 Base-Backbone interact. energy: 2.309 local terms energy: -202.717472 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -30.637 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: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -730.393847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.393847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.393847 (E_RNA) where: Base-Base interactions energy: -409.301 where: short stacking energy: -153.716 Base-Backbone interact. energy: 6.714 local terms energy: -201.807260 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -44.153 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: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -728.067288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.067288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.067288 (E_RNA) where: Base-Base interactions energy: -402.444 where: short stacking energy: -159.878 Base-Backbone interact. energy: 4.933 local terms energy: -204.556226 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -27.746 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: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -740.337621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.337621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.337621 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -159.549 Base-Backbone interact. energy: 6.232 local terms energy: -206.007258 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -47.283 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: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -741.583860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.583860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.583860 (E_RNA) where: Base-Base interactions energy: -411.757 where: short stacking energy: -156.287 Base-Backbone interact. energy: 6.708 local terms energy: -210.534552 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -33.793 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: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -728.232171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.232171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.032171 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -154.376 Base-Backbone interact. energy: 2.059 local terms energy: -205.129966 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -723.588830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.588830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.388830 (E_RNA) where: Base-Base interactions energy: -392.360 where: short stacking energy: -153.666 Base-Backbone interact. energy: 1.392 local terms energy: -208.421294 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -717.673222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.673222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.673222 (E_RNA) where: Base-Base interactions energy: -394.664 where: short stacking energy: -155.077 Base-Backbone interact. energy: 6.534 local terms energy: -203.543395 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -45.109 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: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -746.231237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.231237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.231237 (E_RNA) where: Base-Base interactions energy: -413.314 where: short stacking energy: -164.461 Base-Backbone interact. energy: 4.533 local terms energy: -211.449980 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -34.195 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: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -737.287190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.287190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.287190 (E_RNA) where: Base-Base interactions energy: -414.297 where: short stacking energy: -163.812 Base-Backbone interact. energy: 1.391 local terms energy: -198.380917 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -42.875 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: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -744.843209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.843209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.843209 (E_RNA) where: Base-Base interactions energy: -421.346 where: short stacking energy: -149.335 Base-Backbone interact. energy: 2.334 local terms energy: -199.830975 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -40.509 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: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -738.964711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.964711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.964711 (E_RNA) where: Base-Base interactions energy: -414.398 where: short stacking energy: -152.619 Base-Backbone interact. energy: 8.308 local terms energy: -206.874599 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -32.502 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: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -741.918665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.918665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.918665 (E_RNA) where: Base-Base interactions energy: -418.093 where: short stacking energy: -159.303 Base-Backbone interact. energy: 7.345 local terms energy: -205.170384 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -33.146 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: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -720.646186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.646186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.646186 (E_RNA) where: Base-Base interactions energy: -400.665 where: short stacking energy: -155.962 Base-Backbone interact. energy: 5.708 local terms energy: -199.688839 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -31.543 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: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -719.832100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.832100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.832100 (E_RNA) where: Base-Base interactions energy: -396.839 where: short stacking energy: -154.427 Base-Backbone interact. energy: 7.847 local terms energy: -204.839903 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -41.907 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: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -732.992614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.992614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.992614 (E_RNA) where: Base-Base interactions energy: -401.278 where: short stacking energy: -154.214 Base-Backbone interact. energy: 1.643 local terms energy: -207.357656 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -46.119 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: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -733.130583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.130583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.130583 (E_RNA) where: Base-Base interactions energy: -412.359 where: short stacking energy: -150.649 Base-Backbone interact. energy: 6.199 local terms energy: -200.971237 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -43.157 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: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -719.118526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.118526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.118526 (E_RNA) where: Base-Base interactions energy: -401.168 where: short stacking energy: -149.430 Base-Backbone interact. energy: 2.170 local terms energy: -194.120561 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -32.166 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: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -739.363566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.363566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.363566 (E_RNA) where: Base-Base interactions energy: -412.621 where: short stacking energy: -151.004 Base-Backbone interact. energy: 7.305 local terms energy: -208.048039 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -42.354 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: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -743.525589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.525589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.525589 (E_RNA) where: Base-Base interactions energy: -411.088 where: short stacking energy: -156.012 Base-Backbone interact. energy: 1.759 local terms energy: -208.196800 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -44.105 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: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -745.284765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.284765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.284765 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -157.347 Base-Backbone interact. energy: 2.359 local terms energy: -204.642389 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -745.641233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.641233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.641233 (E_RNA) where: Base-Base interactions energy: -416.250 where: short stacking energy: -153.569 Base-Backbone interact. energy: 3.545 local terms energy: -206.936271 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -33.853 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: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -740.644488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.644488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.444488 (E_RNA) where: Base-Base interactions energy: -420.248 where: short stacking energy: -155.739 Base-Backbone interact. energy: 7.650 local terms energy: -203.846193 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -721.891302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.891302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.891302 (E_RNA) where: Base-Base interactions energy: -396.590 where: short stacking energy: -149.287 Base-Backbone interact. energy: 8.285 local terms energy: -207.586480 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -34.387 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: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -725.222962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.222962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.222962 (E_RNA) where: Base-Base interactions energy: -398.363 where: short stacking energy: -158.784 Base-Backbone interact. energy: 2.950 local terms energy: -203.809270 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -32.679 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: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -718.848209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.848209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.848209 (E_RNA) where: Base-Base interactions energy: -395.016 where: short stacking energy: -152.033 Base-Backbone interact. energy: 1.910 local terms energy: -199.741844 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -29.706 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: 423 Temperature: 1.300000 Total energy: -718.029782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.029782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.029782 (E_RNA) where: Base-Base interactions energy: -391.185 where: short stacking energy: -155.498 Base-Backbone interact. energy: 3.906 local terms energy: -204.751047 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -34.907 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: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -714.565651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.565651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.565651 (E_RNA) where: Base-Base interactions energy: -388.724 where: short stacking energy: -148.287 Base-Backbone interact. energy: 2.358 local terms energy: -202.199071 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -42.975 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: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -748.347742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.347742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.347742 (E_RNA) where: Base-Base interactions energy: -418.353 where: short stacking energy: -157.250 Base-Backbone interact. energy: 2.866 local terms energy: -206.860894 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -31.778 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: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -736.058125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.058125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.058125 (E_RNA) where: Base-Base interactions energy: -419.048 where: short stacking energy: -159.351 Base-Backbone interact. energy: 9.629 local terms energy: -200.638806 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -29.604 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: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -742.343593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.343593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.343593 (E_RNA) where: Base-Base interactions energy: -411.807 where: short stacking energy: -157.511 Base-Backbone interact. energy: 3.082 local terms energy: -207.618580 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -44.650 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: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -744.722659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.722659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.722659 (E_RNA) where: Base-Base interactions energy: -413.548 where: short stacking energy: -157.243 Base-Backbone interact. energy: 2.417 local terms energy: -207.592064 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -34.270 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: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -731.639324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.639324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.639324 (E_RNA) where: Base-Base interactions energy: -403.150 where: short stacking energy: -152.018 Base-Backbone interact. energy: 7.129 local terms energy: -209.618793 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -42.176 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: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -735.455351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.455351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.455351 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -155.235 Base-Backbone interact. energy: 11.501 local terms energy: -201.528090 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -41.714 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: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -723.362535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.362535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.362535 (E_RNA) where: Base-Base interactions energy: -395.910 where: short stacking energy: -150.582 Base-Backbone interact. energy: 2.933 local terms energy: -204.385839 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -40.605 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: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -719.344428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.344428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.344428 (E_RNA) where: Base-Base interactions energy: -392.637 where: short stacking energy: -155.699 Base-Backbone interact. energy: 2.299 local terms energy: -203.006078 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -43.604 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: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -721.750287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.750287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.750287 (E_RNA) where: Base-Base interactions energy: -399.130 where: short stacking energy: -156.074 Base-Backbone interact. energy: 8.990 local terms energy: -205.610422 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -44.199 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: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -714.988555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.988555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.988555 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -148.298 Base-Backbone interact. energy: 2.354 local terms energy: -201.706614 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -41.690 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: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -747.524382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.524382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.524382 (E_RNA) where: Base-Base interactions energy: -418.955 where: short stacking energy: -163.507 Base-Backbone interact. energy: 1.847 local terms energy: -204.417106 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -31.047 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: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -741.461794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.461794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.461794 (E_RNA) where: Base-Base interactions energy: -410.926 where: short stacking energy: -163.788 Base-Backbone interact. energy: 3.738 local terms energy: -208.273817 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -31.688 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: 425 Temperature: 1.000000 Total energy: -745.551043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.551043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.551043 (E_RNA) where: Base-Base interactions energy: -419.429 where: short stacking energy: -162.752 Base-Backbone interact. energy: 8.349 local terms energy: -208.470902 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -31.153 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: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -748.144323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.144323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.144323 (E_RNA) where: Base-Base interactions energy: -424.605 where: short stacking energy: -160.175 Base-Backbone interact. energy: 2.207 local terms energy: -199.746755 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -45.862 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: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -740.383754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.383754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.383754 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -158.336 Base-Backbone interact. energy: 7.666 local terms energy: -201.384577 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -42.786 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: 425 Temperature: 1.150000 Total energy: -738.378793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.378793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.378793 (E_RNA) where: Base-Base interactions energy: -408.886 where: short stacking energy: -156.785 Base-Backbone interact. energy: 0.972 local terms energy: -204.464907 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -33.115 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: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -720.539786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.539786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.539786 (E_RNA) where: Base-Base interactions energy: -398.228 where: short stacking energy: -156.491 Base-Backbone interact. energy: 9.306 local terms energy: -205.617798 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -43.640 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: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -720.695021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.695021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.695021 (E_RNA) where: Base-Base interactions energy: -394.550 where: short stacking energy: -147.338 Base-Backbone interact. energy: 2.509 local terms energy: -202.654218 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -42.917 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: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -714.448646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.448646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.448646 (E_RNA) where: Base-Base interactions energy: -387.744 where: short stacking energy: -148.128 Base-Backbone interact. energy: 3.780 local terms energy: -204.484621 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -42.144 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: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -720.924652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.924652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.924652 (E_RNA) where: Base-Base interactions energy: -397.603 where: short stacking energy: -151.783 Base-Backbone interact. energy: 3.422 local terms energy: -200.743598 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -43.655 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: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -743.335866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.335866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.335866 (E_RNA) where: Base-Base interactions energy: -413.346 where: short stacking energy: -153.378 Base-Backbone interact. energy: 1.181 local terms energy: -205.170084 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -29.388 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: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -748.237581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.237581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.237581 (E_RNA) where: Base-Base interactions energy: -419.859 where: short stacking energy: -152.362 Base-Backbone interact. energy: 3.644 local terms energy: -206.022517 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -41.137 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: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -745.812447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.812447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.812447 (E_RNA) where: Base-Base interactions energy: -414.253 where: short stacking energy: -161.468 Base-Backbone interact. energy: 2.406 local terms energy: -207.965542 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -28.729 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: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -741.085302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.085302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.085302 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -159.839 Base-Backbone interact. energy: 3.336 local terms energy: -204.977747 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -28.954 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: 426 Temperature: 1.100000 Total energy: -739.731553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.731553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.731553 (E_RNA) where: Base-Base interactions energy: -416.442 where: short stacking energy: -162.007 Base-Backbone interact. energy: 3.558 local terms energy: -200.847989 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -44.006 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: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -733.082582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.082582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.082582 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -155.612 Base-Backbone interact. energy: 1.316 local terms energy: -206.633778 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -45.115 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: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -723.404334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.404334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.404334 (E_RNA) where: Base-Base interactions energy: -393.832 where: short stacking energy: -152.316 Base-Backbone interact. energy: 2.952 local terms energy: -206.524391 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -44.706 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: 426 Temperature: 1.250000 Total energy: -714.877744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.877744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.877744 (E_RNA) where: Base-Base interactions energy: -394.526 where: short stacking energy: -148.171 Base-Backbone interact. energy: 1.786 local terms energy: -196.138083 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -29.004 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: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -718.968838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.968838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.968838 (E_RNA) where: Base-Base interactions energy: -395.122 where: short stacking energy: -149.161 Base-Backbone interact. energy: 4.343 local terms energy: -202.189702 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -30.921 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: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -722.468287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.468287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.468287 (E_RNA) where: Base-Base interactions energy: -406.559 where: short stacking energy: -161.468 Base-Backbone interact. energy: 8.750 local terms energy: -198.659053 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -46.526 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: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -749.179230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.179230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.179230 (E_RNA) where: Base-Base interactions energy: -414.920 where: short stacking energy: -163.195 Base-Backbone interact. energy: 1.593 local terms energy: -209.852289 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -30.861 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: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -753.582009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.582009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.582009 (E_RNA) where: Base-Base interactions energy: -422.552 where: short stacking energy: -160.683 Base-Backbone interact. energy: 1.816 local terms energy: -206.845976 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -45.716 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: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -746.919622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.919622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.919622 (E_RNA) where: Base-Base interactions energy: -422.586 where: short stacking energy: -159.358 Base-Backbone interact. energy: 1.687 local terms energy: -200.020896 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -29.978 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: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -736.302033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.302033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.302033 (E_RNA) where: Base-Base interactions energy: -409.401 where: short stacking energy: -151.079 Base-Backbone interact. energy: 2.471 local terms energy: -203.371734 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -41.513 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -735.887923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.887923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.887923 (E_RNA) where: Base-Base interactions energy: -404.692 where: short stacking energy: -154.998 Base-Backbone interact. energy: 1.093 local terms energy: -206.288809 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -44.868 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: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -728.443166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.443166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.443166 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -152.715 Base-Backbone interact. energy: 0.856 local terms energy: -208.681149 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -41.836 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: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -724.069236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.069236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.069236 (E_RNA) where: Base-Base interactions energy: -407.932 where: short stacking energy: -148.516 Base-Backbone interact. energy: 8.977 local terms energy: -199.114487 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -33.389 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: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -728.877315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.877315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.877315 (E_RNA) where: Base-Base interactions energy: -407.999 where: short stacking energy: -157.652 Base-Backbone interact. energy: 6.592 local terms energy: -201.469491 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -44.988 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: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -715.754182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.754182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.754182 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -148.221 Base-Backbone interact. energy: 1.981 local terms energy: -202.268228 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -41.472 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: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -718.948343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.948343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.948343 (E_RNA) where: Base-Base interactions energy: -394.142 where: short stacking energy: -150.818 Base-Backbone interact. energy: 6.891 local terms energy: -205.697561 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -42.455 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: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -754.427766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.427766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.427766 (E_RNA) where: Base-Base interactions energy: -422.823 where: short stacking energy: -157.668 Base-Backbone interact. energy: 2.890 local terms energy: -208.495414 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -45.109 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: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -749.748837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.748837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.748837 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -156.324 Base-Backbone interact. energy: 4.036 local terms energy: -211.176763 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -44.861 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: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -752.324462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.324462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.324462 (E_RNA) where: Base-Base interactions energy: -420.353 where: short stacking energy: -157.670 Base-Backbone interact. energy: 1.726 local terms energy: -207.697618 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -44.746 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -737.538323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.538323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.538323 (E_RNA) where: Base-Base interactions energy: -410.437 where: short stacking energy: -160.020 Base-Backbone interact. energy: 2.005 local terms energy: -203.106307 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -32.037 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: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -735.923467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.923467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.923467 (E_RNA) where: Base-Base interactions energy: -403.466 where: short stacking energy: -155.460 Base-Backbone interact. energy: 1.525 local terms energy: -207.981621 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -32.844 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: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -724.641228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.641228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.641228 (E_RNA) where: Base-Base interactions energy: -396.886 where: short stacking energy: -155.874 Base-Backbone interact. energy: 7.074 local terms energy: -208.828750 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -44.124 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: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -740.318342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.318342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.318342 (E_RNA) where: Base-Base interactions energy: -404.866 where: short stacking energy: -154.576 Base-Backbone interact. energy: 1.075 local terms energy: -210.527193 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -32.325 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: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -728.667368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.667368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.667368 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -150.735 Base-Backbone interact. energy: 10.966 local terms energy: -204.470845 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -41.079 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: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -725.684972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.684972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.684972 (E_RNA) where: Base-Base interactions energy: -405.232 where: short stacking energy: -152.812 Base-Backbone interact. energy: 4.997 local terms energy: -199.449959 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -33.990 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: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -713.487402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.487402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.487402 (E_RNA) where: Base-Base interactions energy: -399.817 where: short stacking energy: -154.370 Base-Backbone interact. energy: 6.637 local terms energy: -194.307302 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -41.334 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: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -740.867098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.867098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.867098 (E_RNA) where: Base-Base interactions energy: -404.536 where: short stacking energy: -160.674 Base-Backbone interact. energy: 1.611 local terms energy: -211.942668 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -45.181 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: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -750.251676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.251676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.251676 (E_RNA) where: Base-Base interactions energy: -419.245 where: short stacking energy: -156.294 Base-Backbone interact. energy: 1.677 local terms energy: -206.683289 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -44.085 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -754.546204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.546204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.546204 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -154.940 Base-Backbone interact. energy: 3.201 local terms energy: -210.938022 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -45.303 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: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -743.592507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.592507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.592507 (E_RNA) where: Base-Base interactions energy: -419.165 where: short stacking energy: -158.472 Base-Backbone interact. energy: 6.320 local terms energy: -204.746939 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -45.317 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: 429 Temperature: 1.100000 Total energy: -747.016189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.016189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.016189 (E_RNA) where: Base-Base interactions energy: -417.600 where: short stacking energy: -162.720 Base-Backbone interact. energy: 2.049 local terms energy: -205.465030 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -43.211 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: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -738.470030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.470030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.470030 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -154.676 Base-Backbone interact. energy: 7.421 local terms energy: -200.693524 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -43.262 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: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -726.374038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.374038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.374038 (E_RNA) where: Base-Base interactions energy: -404.126 where: short stacking energy: -145.617 Base-Backbone interact. energy: 7.294 local terms energy: -203.541740 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -32.668 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: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -721.249772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.249772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.249772 (E_RNA) where: Base-Base interactions energy: -395.593 where: short stacking energy: -154.563 Base-Backbone interact. energy: 1.953 local terms energy: -201.609116 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -40.450 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: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -715.557878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.557878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.557878 (E_RNA) where: Base-Base interactions energy: -393.461 where: short stacking energy: -153.630 Base-Backbone interact. energy: 6.002 local terms energy: -202.099354 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -33.248 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: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -723.505321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.505321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.505321 (E_RNA) where: Base-Base interactions energy: -395.881 where: short stacking energy: -144.169 Base-Backbone interact. energy: 1.347 local terms energy: -202.971113 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -39.565 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: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -749.863891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.863891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.863891 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -155.050 Base-Backbone interact. energy: 2.264 local terms energy: -204.306448 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -45.132 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: 430 Temperature: 0.950000 Total energy: -732.581986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.581986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.581986 (E_RNA) where: Base-Base interactions energy: -402.511 where: short stacking energy: -158.305 Base-Backbone interact. energy: 4.595 local terms energy: -208.666198 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -33.582 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: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -739.712689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.712689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.712689 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -158.527 Base-Backbone interact. energy: 1.763 local terms energy: -199.715920 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -44.981 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: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -737.679390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.679390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.679390 (E_RNA) where: Base-Base interactions energy: -410.783 where: short stacking energy: -156.535 Base-Backbone interact. energy: 5.492 local terms energy: -206.388235 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -44.957 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: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -740.070186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.070186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.070186 (E_RNA) where: Base-Base interactions energy: -406.232 where: short stacking energy: -158.155 Base-Backbone interact. energy: 2.548 local terms energy: -210.386688 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -34.561 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: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -729.640229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.640229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.640229 (E_RNA) where: Base-Base interactions energy: -403.429 where: short stacking energy: -159.405 Base-Backbone interact. energy: 3.260 local terms energy: -203.471080 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -44.136 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: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -722.049977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.049977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.049977 (E_RNA) where: Base-Base interactions energy: -397.021 where: short stacking energy: -158.672 Base-Backbone interact. energy: 2.034 local terms energy: -201.062966 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -44.492 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: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -730.799877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.799877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.799877 (E_RNA) where: Base-Base interactions energy: -414.401 where: short stacking energy: -153.756 Base-Backbone interact. energy: 7.595 local terms energy: -197.993547 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -42.870 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: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -719.852313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.852313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852313 (E_RNA) where: Base-Base interactions energy: -399.275 where: short stacking energy: -158.863 Base-Backbone interact. energy: 9.172 local terms energy: -203.748741 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -29.498 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: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -717.825793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.825793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.825793 (E_RNA) where: Base-Base interactions energy: -395.649 where: short stacking energy: -155.566 Base-Backbone interact. energy: 8.331 local terms energy: -204.507313 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -40.640 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: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -750.455163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.455163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.455163 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -155.722 Base-Backbone interact. energy: 1.779 local terms energy: -207.305841 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -45.662 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: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -745.231249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.231249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.231249 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.119 local terms energy: -207.681141 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -44.277 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: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -751.912911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.912911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.912911 (E_RNA) where: Base-Base interactions energy: -418.294 where: short stacking energy: -163.716 Base-Backbone interact. energy: 2.262 local terms energy: -209.880767 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: -126.000 (S_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: 431 Temperature: 1.050000 Total energy: -733.965896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.965896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.965896 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -150.189 Base-Backbone interact. energy: 3.597 local terms energy: -204.003034 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -42.928 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: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -737.134044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.134044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.134044 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -151.435 Base-Backbone interact. energy: 4.366 local terms energy: -212.433499 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -44.723 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: 431 Temperature: 1.150000 Total energy: -727.343276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.343276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.343276 (E_RNA) where: Base-Base interactions energy: -403.802 where: short stacking energy: -157.267 Base-Backbone interact. energy: 7.954 local terms energy: -205.495234 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -29.913 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: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -730.966625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.966625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.966625 (E_RNA) where: Base-Base interactions energy: -401.107 where: short stacking energy: -156.719 Base-Backbone interact. energy: 4.515 local terms energy: -208.374159 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -44.342 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: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -728.305904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.305904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.305904 (E_RNA) where: Base-Base interactions energy: -402.663 where: short stacking energy: -151.275 Base-Backbone interact. energy: 1.948 local terms energy: -201.591044 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -30.249 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: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -717.021995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.021995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.021995 (E_RNA) where: Base-Base interactions energy: -397.222 where: short stacking energy: -152.536 Base-Backbone interact. energy: 7.471 local terms energy: -201.271078 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -40.548 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: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -722.379552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.379552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.379552 (E_RNA) where: Base-Base interactions energy: -394.551 where: short stacking energy: -154.732 Base-Backbone interact. energy: 1.859 local terms energy: -203.687794 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -41.488 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: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -736.520367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.520367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.520367 (E_RNA) where: Base-Base interactions energy: -404.429 where: short stacking energy: -149.584 Base-Backbone interact. energy: 7.956 local terms energy: -214.047561 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -45.953 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -748.730678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.730678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.730678 (E_RNA) where: Base-Base interactions energy: -418.244 where: short stacking energy: -157.401 Base-Backbone interact. energy: 1.923 local terms energy: -206.409307 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -44.201 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: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -747.171587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.171587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.171587 (E_RNA) where: Base-Base interactions energy: -410.203 where: short stacking energy: -160.979 Base-Backbone interact. energy: 1.837 local terms energy: -212.805160 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -45.696 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: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -741.885728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.885728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.885728 (E_RNA) where: Base-Base interactions energy: -412.224 where: short stacking energy: -152.470 Base-Backbone interact. energy: 1.713 local terms energy: -205.374737 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -41.911 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: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -733.053942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.053942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.053942 (E_RNA) where: Base-Base interactions energy: -407.610 where: short stacking energy: -148.218 Base-Backbone interact. energy: 7.665 local terms energy: -207.109000 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -39.975 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: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -724.957572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.957572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.957572 (E_RNA) where: Base-Base interactions energy: -401.316 where: short stacking energy: -149.516 Base-Backbone interact. energy: 1.862 local terms energy: -199.504083 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -41.187 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: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -727.703507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.703507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.703507 (E_RNA) where: Base-Base interactions energy: -399.370 where: short stacking energy: -150.098 Base-Backbone interact. energy: 1.892 local terms energy: -204.225529 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -41.525 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: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -720.224628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.224628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.024628 (E_RNA) where: Base-Base interactions energy: -398.560 where: short stacking energy: -154.615 Base-Backbone interact. energy: 8.841 local terms energy: -206.305963 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -714.013313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.013313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.013313 (E_RNA) where: Base-Base interactions energy: -391.223 where: short stacking energy: -152.550 Base-Backbone interact. energy: 9.227 local terms energy: -206.016772 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -31.111 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: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -720.760170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.760170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.560170 (E_RNA) where: Base-Base interactions energy: -398.909 where: short stacking energy: -154.850 Base-Backbone interact. energy: 6.996 local terms energy: -204.647895 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -747.902361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.902361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.902361 (E_RNA) where: Base-Base interactions energy: -419.618 where: short stacking energy: -157.172 Base-Backbone interact. energy: 4.948 local terms energy: -207.232960 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -30.690 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -751.750275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.750275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.750275 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -159.670 Base-Backbone interact. energy: 2.179 local terms energy: -207.960564 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -44.413 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: 433 Temperature: 1.000000 Total energy: -748.802022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.802022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.802022 (E_RNA) where: Base-Base interactions energy: -414.848 where: short stacking energy: -158.928 Base-Backbone interact. energy: 2.708 local terms energy: -210.662326 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -44.981 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: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -732.947487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.947487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.947487 (E_RNA) where: Base-Base interactions energy: -401.360 where: short stacking energy: -153.344 Base-Backbone interact. energy: 2.342 local terms energy: -207.929576 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -43.369 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: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -746.036295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.036295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.036295 (E_RNA) where: Base-Base interactions energy: -418.433 where: short stacking energy: -154.330 Base-Backbone interact. energy: 1.747 local terms energy: -203.350429 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -32.406 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: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -733.330639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.330639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.330639 (E_RNA) where: Base-Base interactions energy: -403.337 where: short stacking energy: -157.799 Base-Backbone interact. energy: 4.346 local terms energy: -208.340268 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -31.662 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: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -732.949203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.949203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.949203 (E_RNA) where: Base-Base interactions energy: -398.901 where: short stacking energy: -156.061 Base-Backbone interact. energy: 1.473 local terms energy: -209.520800 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -35.314 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: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -730.319745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.319745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.319745 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -153.639 Base-Backbone interact. energy: 3.163 local terms energy: -207.293664 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -44.133 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: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -706.652647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.652647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.652647 (E_RNA) where: Base-Base interactions energy: -380.561 where: short stacking energy: -144.689 Base-Backbone interact. energy: 1.785 local terms energy: -201.877075 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -39.151 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: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -716.770754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.770754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.770754 (E_RNA) where: Base-Base interactions energy: -396.698 where: short stacking energy: -147.856 Base-Backbone interact. energy: 7.305 local terms energy: -201.378304 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -40.289 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: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -752.551888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.551888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.551888 (E_RNA) where: Base-Base interactions energy: -419.424 where: short stacking energy: -157.625 Base-Backbone interact. energy: 1.939 local terms energy: -209.066577 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -33.862 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: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -748.343081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.343081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.343081 (E_RNA) where: Base-Base interactions energy: -414.028 where: short stacking energy: -155.114 Base-Backbone interact. energy: 1.658 local terms energy: -209.973253 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -33.255 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: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -733.064386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.064386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.064386 (E_RNA) where: Base-Base interactions energy: -398.192 where: short stacking energy: -154.694 Base-Backbone interact. energy: 1.301 local terms energy: -210.173253 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -44.714 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: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -745.192962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.192962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.192962 (E_RNA) where: Base-Base interactions energy: -415.028 where: short stacking energy: -162.271 Base-Backbone interact. energy: 2.627 local terms energy: -206.791826 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -44.669 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: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -740.537827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.537827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.537827 (E_RNA) where: Base-Base interactions energy: -411.674 where: short stacking energy: -159.651 Base-Backbone interact. energy: 1.744 local terms energy: -204.607293 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -31.003 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: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -732.033013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.033013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.033013 (E_RNA) where: Base-Base interactions energy: -410.537 where: short stacking energy: -149.481 Base-Backbone interact. energy: 6.112 local terms energy: -201.607656 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -32.651 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: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -726.618258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.618258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.618258 (E_RNA) where: Base-Base interactions energy: -405.815 where: short stacking energy: -156.018 Base-Backbone interact. energy: 1.502 local terms energy: -196.305648 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -26.601 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: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -720.254896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.254896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.254896 (E_RNA) where: Base-Base interactions energy: -393.661 where: short stacking energy: -153.334 Base-Backbone interact. energy: 5.815 local terms energy: -206.408604 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -31.552 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: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -716.336889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.336889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.336889 (E_RNA) where: Base-Base interactions energy: -394.818 where: short stacking energy: -153.734 Base-Backbone interact. energy: 1.970 local terms energy: -197.488702 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -40.436 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: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -721.087486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.087486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.087486 (E_RNA) where: Base-Base interactions energy: -399.856 where: short stacking energy: -151.752 Base-Backbone interact. energy: 7.951 local terms energy: -203.183261 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -39.829 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: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -754.248617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.248617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.248617 (E_RNA) where: Base-Base interactions energy: -421.032 where: short stacking energy: -157.462 Base-Backbone interact. energy: 2.950 local terms energy: -210.167071 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -32.455 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: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -740.090906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.090906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.090906 (E_RNA) where: Base-Base interactions energy: -405.120 where: short stacking energy: -163.127 Base-Backbone interact. energy: 2.001 local terms energy: -210.972474 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -34.993 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: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -738.271914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.271914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.271914 (E_RNA) where: Base-Base interactions energy: -407.789 where: short stacking energy: -159.634 Base-Backbone interact. energy: 1.655 local terms energy: -206.137748 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -43.901 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: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -740.060040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.060040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.060040 (E_RNA) where: Base-Base interactions energy: -409.222 where: short stacking energy: -149.506 Base-Backbone interact. energy: 4.084 local terms energy: -208.922361 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -45.307 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: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -738.024687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.024687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.024687 (E_RNA) where: Base-Base interactions energy: -411.192 where: short stacking energy: -159.251 Base-Backbone interact. energy: 1.799 local terms energy: -202.631711 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -29.229 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: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -731.190423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.190423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.190423 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -162.600 Base-Backbone interact. energy: 1.795 local terms energy: -201.539382 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -32.276 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: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -727.427588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.427588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.427588 (E_RNA) where: Base-Base interactions energy: -402.973 where: short stacking energy: -159.283 Base-Backbone interact. energy: 3.822 local terms energy: -202.277166 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -31.640 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: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -721.214884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.214884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.214884 (E_RNA) where: Base-Base interactions energy: -394.794 where: short stacking energy: -152.788 Base-Backbone interact. energy: 2.021 local terms energy: -202.442060 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -30.353 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: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -725.476012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.476012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.476012 (E_RNA) where: Base-Base interactions energy: -406.769 where: short stacking energy: -154.627 Base-Backbone interact. energy: 2.394 local terms energy: -195.101375 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -42.203 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: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -720.515999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.515999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.515999 (E_RNA) where: Base-Base interactions energy: -396.992 where: short stacking energy: -150.287 Base-Backbone interact. energy: 7.718 local terms energy: -205.242661 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -43.574 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: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -756.244287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.244287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.244287 (E_RNA) where: Base-Base interactions energy: -424.338 where: short stacking energy: -158.014 Base-Backbone interact. energy: 4.553 local terms energy: -210.459073 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -31.258 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: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -747.142056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.142056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.142056 (E_RNA) where: Base-Base interactions energy: -410.844 where: short stacking energy: -158.057 Base-Backbone interact. energy: 2.187 local terms energy: -212.484163 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -45.718 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: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -744.895891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.895891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.895891 (E_RNA) where: Base-Base interactions energy: -414.212 where: short stacking energy: -162.888 Base-Backbone interact. energy: 1.796 local terms energy: -206.479710 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -32.635 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: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -740.654733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.654733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.654733 (E_RNA) where: Base-Base interactions energy: -411.631 where: short stacking energy: -161.425 Base-Backbone interact. energy: 2.219 local terms energy: -205.243104 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -44.667 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: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -734.063238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.063238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.063238 (E_RNA) where: Base-Base interactions energy: -405.676 where: short stacking energy: -156.507 Base-Backbone interact. energy: 5.561 local terms energy: -207.949155 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -31.016 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: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -739.256424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.256424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.256424 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -154.995 Base-Backbone interact. energy: 3.742 local terms energy: -210.565717 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -41.880 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: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -720.951827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.951827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.951827 (E_RNA) where: Base-Base interactions energy: -392.439 where: short stacking energy: -151.476 Base-Backbone interact. energy: 2.202 local terms energy: -204.714758 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -41.525 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: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -728.962310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.962310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.962310 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -146.795 Base-Backbone interact. energy: 4.936 local terms energy: -207.208227 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -40.623 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: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -719.327767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.327767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.327767 (E_RNA) where: Base-Base interactions energy: -401.079 where: short stacking energy: -157.547 Base-Backbone interact. energy: 7.894 local terms energy: -200.143080 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: -126.000 (S_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: 436 Temperature: 1.350000 Total energy: -723.461791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.461791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.461791 (E_RNA) where: Base-Base interactions energy: -397.722 where: short stacking energy: -149.601 Base-Backbone interact. energy: 1.304 local terms energy: -201.044153 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -37.284 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: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -750.422787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.422787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.422787 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -159.355 Base-Backbone interact. energy: 4.727 local terms energy: -206.701126 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -31.906 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: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -745.866042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.866042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.866042 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -163.541 Base-Backbone interact. energy: 1.048 local terms energy: -204.222469 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -30.841 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: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -740.033788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.033788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.033788 (E_RNA) where: Base-Base interactions energy: -409.964 where: short stacking energy: -152.617 Base-Backbone interact. energy: 2.802 local terms energy: -206.871995 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -41.842 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: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -739.178075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.178075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.178075 (E_RNA) where: Base-Base interactions energy: -406.050 where: short stacking energy: -154.380 Base-Backbone interact. energy: 3.129 local terms energy: -210.256461 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -33.218 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: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -725.797718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.797718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.797718 (E_RNA) where: Base-Base interactions energy: -408.738 where: short stacking energy: -155.741 Base-Backbone interact. energy: 8.303 local terms energy: -199.362473 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -37.276 flat angles P-C4'-P energy: -31.067 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: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -722.163619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.163619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.163619 (E_RNA) where: Base-Base interactions energy: -396.107 where: short stacking energy: -153.880 Base-Backbone interact. energy: 2.119 local terms energy: -202.175949 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -30.274 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: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -733.428007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.428007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.428007 (E_RNA) where: Base-Base interactions energy: -409.979 where: short stacking energy: -153.976 Base-Backbone interact. energy: 3.466 local terms energy: -200.915685 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -33.099 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: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -725.854065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.854065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.854065 (E_RNA) where: Base-Base interactions energy: -410.329 where: short stacking energy: -151.104 Base-Backbone interact. energy: 7.778 local terms energy: -197.302795 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -43.042 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: 437 Temperature: 1.300000 Total energy: -728.538191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.538191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.538191 (E_RNA) where: Base-Base interactions energy: -407.010 where: short stacking energy: -155.803 Base-Backbone interact. energy: 1.951 local terms energy: -197.479680 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -32.774 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: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -735.085051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.085051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.085051 (E_RNA) where: Base-Base interactions energy: -411.901 where: short stacking energy: -148.825 Base-Backbone interact. energy: 2.906 local terms energy: -200.089803 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -30.525 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: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -746.726688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.726688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.726688 (E_RNA) where: Base-Base interactions energy: -413.619 where: short stacking energy: -160.633 Base-Backbone interact. energy: 2.325 local terms energy: -209.433354 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -31.785 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: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -745.982123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.982123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.982123 (E_RNA) where: Base-Base interactions energy: -420.060 where: short stacking energy: -155.638 Base-Backbone interact. energy: 1.479 local terms energy: -201.401416 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -41.423 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: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -740.626080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.626080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.626080 (E_RNA) where: Base-Base interactions energy: -409.040 where: short stacking energy: -157.961 Base-Backbone interact. energy: 1.790 local terms energy: -207.376150 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -43.986 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: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -732.506632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.506632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.506632 (E_RNA) where: Base-Base interactions energy: -403.762 where: short stacking energy: -155.169 Base-Backbone interact. energy: 1.865 local terms energy: -204.609875 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -33.833 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: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -725.525644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.525644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.525644 (E_RNA) where: Base-Base interactions energy: -402.779 where: short stacking energy: -153.037 Base-Backbone interact. energy: 2.541 local terms energy: -199.287950 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -31.309 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: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -724.732033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.732033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.732033 (E_RNA) where: Base-Base interactions energy: -400.187 where: short stacking energy: -157.209 Base-Backbone interact. energy: 7.712 local terms energy: -206.257186 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -32.834 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: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -736.055070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.055070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.055070 (E_RNA) where: Base-Base interactions energy: -414.140 where: short stacking energy: -157.472 Base-Backbone interact. energy: 7.597 local terms energy: -203.512043 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -43.547 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: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -721.103101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.103101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.103101 (E_RNA) where: Base-Base interactions energy: -396.625 where: short stacking energy: -154.673 Base-Backbone interact. energy: 7.791 local terms energy: -206.268723 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -43.739 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: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -740.638872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.638872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.638872 (E_RNA) where: Base-Base interactions energy: -412.889 where: short stacking energy: -153.182 Base-Backbone interact. energy: 2.172 local terms energy: -203.921947 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -30.663 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: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -719.642035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.642035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.642035 (E_RNA) where: Base-Base interactions energy: -395.769 where: short stacking energy: -151.950 Base-Backbone interact. energy: 2.201 local terms energy: -200.073332 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -41.947 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: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -744.039561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.039561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.039561 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -159.366 Base-Backbone interact. energy: 2.217 local terms energy: -204.053412 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -44.723 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: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -733.544541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.544541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.544541 (E_RNA) where: Base-Base interactions energy: -401.906 where: short stacking energy: -151.347 Base-Backbone interact. energy: 1.997 local terms energy: -207.636164 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -32.584 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: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -745.177089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.177089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.177089 (E_RNA) where: Base-Base interactions energy: -418.145 where: short stacking energy: -158.189 Base-Backbone interact. energy: 2.819 local terms energy: -203.850756 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -30.460 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: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -740.371979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.371979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.371979 (E_RNA) where: Base-Base interactions energy: -408.999 where: short stacking energy: -158.355 Base-Backbone interact. energy: 0.185 local terms energy: -205.558415 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -31.605 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: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -728.852569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.852569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.852569 (E_RNA) where: Base-Base interactions energy: -394.973 where: short stacking energy: -154.467 Base-Backbone interact. energy: 1.986 local terms energy: -209.865556 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -32.742 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: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -730.268857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.268857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.268857 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -150.105 Base-Backbone interact. energy: 2.544 local terms energy: -207.737095 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -30.931 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: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -727.648818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.648818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.648818 (E_RNA) where: Base-Base interactions energy: -400.062 where: short stacking energy: -155.400 Base-Backbone interact. energy: 8.191 local terms energy: -209.777993 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -46.495 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: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -735.978941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.978941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.978941 (E_RNA) where: Base-Base interactions energy: -404.406 where: short stacking energy: -151.232 Base-Backbone interact. energy: 2.629 local terms energy: -208.201239 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -42.967 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: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -717.569873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.569873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.569873 (E_RNA) where: Base-Base interactions energy: -398.435 where: short stacking energy: -156.252 Base-Backbone interact. energy: 7.867 local terms energy: -201.002169 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -30.841 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: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -718.065784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.065784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.065784 (E_RNA) where: Base-Base interactions energy: -395.774 where: short stacking energy: -148.863 Base-Backbone interact. energy: 3.305 local terms energy: -199.596542 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -43.051 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: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -747.088845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.088845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.088845 (E_RNA) where: Base-Base interactions energy: -412.114 where: short stacking energy: -162.620 Base-Backbone interact. energy: 2.339 local terms energy: -211.313581 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -44.692 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: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -731.265873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.265873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.265873 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -156.396 Base-Backbone interact. energy: 1.390 local terms energy: -200.019282 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -45.281 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: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -742.980727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.980727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.980727 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -157.924 Base-Backbone interact. energy: 2.674 local terms energy: -204.176871 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -42.811 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: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -737.258282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.258282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.258282 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -156.840 Base-Backbone interact. energy: 1.889 local terms energy: -205.304129 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -32.574 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: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -727.000453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.000453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.000453 (E_RNA) where: Base-Base interactions energy: -401.286 where: short stacking energy: -161.573 Base-Backbone interact. energy: 7.223 local terms energy: -206.937132 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -46.131 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -731.452430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.452430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.452430 (E_RNA) where: Base-Base interactions energy: -402.428 where: short stacking energy: -155.165 Base-Backbone interact. energy: 1.822 local terms energy: -204.846059 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -33.624 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: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -725.972499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.972499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.972499 (E_RNA) where: Base-Base interactions energy: -398.729 where: short stacking energy: -156.961 Base-Backbone interact. energy: 1.507 local terms energy: -202.750648 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -41.409 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: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -728.574410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.574410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.574410 (E_RNA) where: Base-Base interactions energy: -404.357 where: short stacking energy: -152.197 Base-Backbone interact. energy: 7.867 local terms energy: -206.085132 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -42.867 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: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -716.936636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.936636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.936636 (E_RNA) where: Base-Base interactions energy: -395.098 where: short stacking energy: -154.319 Base-Backbone interact. energy: 2.697 local terms energy: -198.535033 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -42.955 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: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -712.571917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.571917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.571917 (E_RNA) where: Base-Base interactions energy: -390.233 where: short stacking energy: -148.960 Base-Backbone interact. energy: 7.536 local terms energy: -203.875499 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -41.519 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: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -745.963971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.963971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.963971 (E_RNA) where: Base-Base interactions energy: -417.192 where: short stacking energy: -156.541 Base-Backbone interact. energy: 2.559 local terms energy: -205.330815 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -32.238 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: 441 Temperature: 0.950000 Total energy: -740.294827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.294827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.294827 (E_RNA) where: Base-Base interactions energy: -408.963 where: short stacking energy: -154.396 Base-Backbone interact. energy: 1.250 local terms energy: -206.581795 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -42.224 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: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -737.992654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.992654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.992654 (E_RNA) where: Base-Base interactions energy: -406.669 where: short stacking energy: -156.671 Base-Backbone interact. energy: 2.483 local terms energy: -207.807059 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -44.298 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: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -726.121864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.121864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.121864 (E_RNA) where: Base-Base interactions energy: -402.280 where: short stacking energy: -149.354 Base-Backbone interact. energy: 3.631 local terms energy: -201.473430 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -732.732077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.732077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.732077 (E_RNA) where: Base-Base interactions energy: -408.894 where: short stacking energy: -163.824 Base-Backbone interact. energy: 2.628 local terms energy: -200.466345 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -47.597 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: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -741.211218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.211218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.211218 (E_RNA) where: Base-Base interactions energy: -408.970 where: short stacking energy: -162.108 Base-Backbone interact. energy: 0.467 local terms energy: -206.708008 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -31.438 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: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -722.317357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.317357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.317357 (E_RNA) where: Base-Base interactions energy: -396.617 where: short stacking energy: -155.733 Base-Backbone interact. energy: 2.027 local terms energy: -201.727710 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -32.761 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: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -724.902287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.902287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.902287 (E_RNA) where: Base-Base interactions energy: -394.475 where: short stacking energy: -155.822 Base-Backbone interact. energy: 1.776 local terms energy: -206.202431 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -32.868 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: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -728.182856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.182856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.182856 (E_RNA) where: Base-Base interactions energy: -400.941 where: short stacking energy: -154.609 Base-Backbone interact. energy: 0.140 local terms energy: -201.381675 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -32.553 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: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -712.355388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.355388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.355388 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -152.592 Base-Backbone interact. energy: 7.801 local terms energy: -202.840365 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -42.405 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: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -746.496406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.496406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.496406 (E_RNA) where: Base-Base interactions energy: -414.128 where: short stacking energy: -152.652 Base-Backbone interact. energy: 2.832 local terms energy: -209.200869 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -32.078 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: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -748.583914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.583914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.583914 (E_RNA) where: Base-Base interactions energy: -416.698 where: short stacking energy: -160.003 Base-Backbone interact. energy: 1.997 local terms energy: -207.883842 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -31.789 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: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -724.013538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.013538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.013538 (E_RNA) where: Base-Base interactions energy: -396.773 where: short stacking energy: -152.493 Base-Backbone interact. energy: 2.103 local terms energy: -203.343516 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -726.427141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.427141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.427141 (E_RNA) where: Base-Base interactions energy: -397.720 where: short stacking energy: -153.066 Base-Backbone interact. energy: 3.401 local terms energy: -206.108442 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -32.049 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: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -741.504323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.504323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.504323 (E_RNA) where: Base-Base interactions energy: -410.172 where: short stacking energy: -156.488 Base-Backbone interact. energy: 1.649 local terms energy: -206.981383 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -45.269 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: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -721.254538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.254538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.254538 (E_RNA) where: Base-Base interactions energy: -393.396 where: short stacking energy: -149.313 Base-Backbone interact. energy: 1.899 local terms energy: -203.757800 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -41.547 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: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -726.263690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.263690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.263690 (E_RNA) where: Base-Base interactions energy: -401.139 where: short stacking energy: -153.933 Base-Backbone interact. energy: 1.935 local terms energy: -201.059489 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -41.827 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: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -723.617337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.617337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.617337 (E_RNA) where: Base-Base interactions energy: -399.524 where: short stacking energy: -149.630 Base-Backbone interact. energy: 2.415 local terms energy: -200.508520 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -32.555 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: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -722.221536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.221536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.221536 (E_RNA) where: Base-Base interactions energy: -400.475 where: short stacking energy: -145.445 Base-Backbone interact. energy: 8.215 local terms energy: -203.961524 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -32.508 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: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -713.696061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.696061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.496061 (E_RNA) where: Base-Base interactions energy: -403.278 where: short stacking energy: -155.786 Base-Backbone interact. energy: 6.943 local terms energy: -193.161541 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -742.503740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.503740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.503740 (E_RNA) where: Base-Base interactions energy: -408.671 where: short stacking energy: -152.395 Base-Backbone interact. energy: 4.083 local terms energy: -211.915396 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -32.703 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: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -750.323217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.323217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.323217 (E_RNA) where: Base-Base interactions energy: -416.746 where: short stacking energy: -162.589 Base-Backbone interact. energy: 1.622 local terms energy: -209.199871 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -30.831 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: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -734.629276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.629276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.629276 (E_RNA) where: Base-Base interactions energy: -406.005 where: short stacking energy: -160.380 Base-Backbone interact. energy: 5.220 local terms energy: -207.844737 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -46.589 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: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -749.750388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.750388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.750388 (E_RNA) where: Base-Base interactions energy: -417.778 where: short stacking energy: -152.060 Base-Backbone interact. energy: 1.429 local terms energy: -207.401040 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -42.828 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: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -723.683577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.683577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.683577 (E_RNA) where: Base-Base interactions energy: -404.742 where: short stacking energy: -159.698 Base-Backbone interact. energy: 6.876 local terms energy: -199.818463 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -43.403 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: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -728.158296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.158296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.158296 (E_RNA) where: Base-Base interactions energy: -397.518 where: short stacking energy: -155.172 Base-Backbone interact. energy: 1.816 local terms energy: -206.456317 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -33.479 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: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -731.406059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.406059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.406059 (E_RNA) where: Base-Base interactions energy: -406.187 where: short stacking energy: -157.619 Base-Backbone interact. energy: 4.267 local terms energy: -203.485933 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -33.336 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: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -717.483227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.483227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483227 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -141.709 Base-Backbone interact. energy: 8.836 local terms energy: -204.667284 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -39.391 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: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -717.221610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.221610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.221610 (E_RNA) where: Base-Base interactions energy: -393.620 where: short stacking energy: -153.150 Base-Backbone interact. energy: 1.715 local terms energy: -199.317187 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -30.314 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: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -720.509870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.509870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.509870 (E_RNA) where: Base-Base interactions energy: -399.743 where: short stacking energy: -148.284 Base-Backbone interact. energy: 6.972 local terms energy: -201.739102 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -40.870 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: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -744.960731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.960731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.960731 (E_RNA) where: Base-Base interactions energy: -418.618 where: short stacking energy: -154.375 Base-Backbone interact. energy: 7.810 local terms energy: -208.152691 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -31.290 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: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -746.917134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.917134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.917134 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -156.412 Base-Backbone interact. energy: 4.262 local terms energy: -206.711271 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -32.805 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: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -741.113744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.113744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.113744 (E_RNA) where: Base-Base interactions energy: -411.757 where: short stacking energy: -158.241 Base-Backbone interact. energy: 4.732 local terms energy: -208.089456 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -42.435 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: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -730.946960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.946960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.946960 (E_RNA) where: Base-Base interactions energy: -402.959 where: short stacking energy: -149.354 Base-Backbone interact. energy: 3.693 local terms energy: -205.680626 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -43.655 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: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -724.083618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.083618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.083618 (E_RNA) where: Base-Base interactions energy: -400.467 where: short stacking energy: -159.095 Base-Backbone interact. energy: 7.879 local terms energy: -205.495730 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -40.659 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: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -729.066046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.066046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.066046 (E_RNA) where: Base-Base interactions energy: -405.112 where: short stacking energy: -148.350 Base-Backbone interact. energy: 1.011 local terms energy: -198.964700 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -32.250 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: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -730.760114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.760114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.760114 (E_RNA) where: Base-Base interactions energy: -403.829 where: short stacking energy: -154.508 Base-Backbone interact. energy: 1.568 local terms energy: -202.499216 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -30.571 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: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -721.743306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.743306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743306 (E_RNA) where: Base-Base interactions energy: -394.406 where: short stacking energy: -156.041 Base-Backbone interact. energy: 2.525 local terms energy: -203.862288 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -32.595 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: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -725.251543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.251543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.251543 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -152.866 Base-Backbone interact. energy: 3.865 local terms energy: -206.529667 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -32.628 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: 444 Temperature: 1.350000 Total energy: -715.863919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.863919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.863919 (E_RNA) where: Base-Base interactions energy: -391.608 where: short stacking energy: -149.699 Base-Backbone interact. energy: 1.880 local terms energy: -200.135590 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -42.041 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: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -745.653975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.653975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.653975 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -155.748 Base-Backbone interact. energy: 7.804 local terms energy: -207.240463 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -30.851 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: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -746.977062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.977062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.977062 (E_RNA) where: Base-Base interactions energy: -412.823 where: short stacking energy: -157.921 Base-Backbone interact. energy: 1.936 local terms energy: -210.090222 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -45.155 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: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -749.910241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.910241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.910241 (E_RNA) where: Base-Base interactions energy: -418.594 where: short stacking energy: -163.022 Base-Backbone interact. energy: 2.536 local terms energy: -207.852795 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -46.015 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: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -735.043297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.043297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.043297 (E_RNA) where: Base-Base interactions energy: -409.878 where: short stacking energy: -159.838 Base-Backbone interact. energy: 3.277 local terms energy: -202.442727 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -45.372 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: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -730.601589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.601589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.601589 (E_RNA) where: Base-Base interactions energy: -400.721 where: short stacking energy: -155.222 Base-Backbone interact. energy: 3.628 local terms energy: -207.508481 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -44.466 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: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -734.530158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.530158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.530158 (E_RNA) where: Base-Base interactions energy: -404.578 where: short stacking energy: -159.035 Base-Backbone interact. energy: 0.813 local terms energy: -204.764931 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -32.573 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: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -734.488049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.488049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.488049 (E_RNA) where: Base-Base interactions energy: -405.257 where: short stacking energy: -154.941 Base-Backbone interact. energy: 1.881 local terms energy: -205.112198 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -45.143 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: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -724.491980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.491980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.491980 (E_RNA) where: Base-Base interactions energy: -390.329 where: short stacking energy: -152.608 Base-Backbone interact. energy: 1.374 local terms energy: -209.536423 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -32.906 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: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -720.750531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.750531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.750531 (E_RNA) where: Base-Base interactions energy: -396.340 where: short stacking energy: -155.155 Base-Backbone interact. energy: 2.983 local terms energy: -201.393230 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -32.877 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: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -716.331714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.331714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.331714 (E_RNA) where: Base-Base interactions energy: -394.370 where: short stacking energy: -153.101 Base-Backbone interact. energy: 1.334 local terms energy: -197.295874 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -40.912 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: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -752.739626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.739626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.739626 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -164.645 Base-Backbone interact. energy: 1.963 local terms energy: -211.896811 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -45.988 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -743.337458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.337458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.337458 (E_RNA) where: Base-Base interactions energy: -421.514 where: short stacking energy: -157.368 Base-Backbone interact. energy: 8.312 local terms energy: -204.135372 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -32.992 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: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -742.119661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.119661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.119661 (E_RNA) where: Base-Base interactions energy: -411.161 where: short stacking energy: -158.131 Base-Backbone interact. energy: 3.543 local terms energy: -208.501876 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -44.585 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: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -742.560669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.560669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.560669 (E_RNA) where: Base-Base interactions energy: -415.091 where: short stacking energy: -157.426 Base-Backbone interact. energy: 1.611 local terms energy: -203.079997 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -43.235 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: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -737.062556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.062556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.062556 (E_RNA) where: Base-Base interactions energy: -401.445 where: short stacking energy: -159.529 Base-Backbone interact. energy: 3.437 local terms energy: -213.054910 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -43.308 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: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -728.691578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.691578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.691578 (E_RNA) where: Base-Base interactions energy: -399.131 where: short stacking energy: -155.949 Base-Backbone interact. energy: 2.948 local terms energy: -206.508643 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -46.108 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -725.284472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.284472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.284472 (E_RNA) where: Base-Base interactions energy: -398.935 where: short stacking energy: -157.137 Base-Backbone interact. energy: 7.879 local terms energy: -208.229218 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -42.185 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: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -730.173083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.173083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.173083 (E_RNA) where: Base-Base interactions energy: -402.512 where: short stacking energy: -159.278 Base-Backbone interact. energy: 3.086 local terms energy: -204.746970 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -46.746 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: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -719.088154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.088154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.088154 (E_RNA) where: Base-Base interactions energy: -397.614 where: short stacking energy: -150.152 Base-Backbone interact. energy: 7.837 local terms energy: -203.311365 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -33.130 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: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -721.480601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.480601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.480601 (E_RNA) where: Base-Base interactions energy: -399.664 where: short stacking energy: -156.549 Base-Backbone interact. energy: 1.621 local terms energy: -197.437447 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -41.895 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: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -751.288921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.288921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.288921 (E_RNA) where: Base-Base interactions energy: -417.193 where: short stacking energy: -154.734 Base-Backbone interact. energy: 2.590 local terms energy: -210.686407 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -43.875 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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -747.993990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.993990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.993990 (E_RNA) where: Base-Base interactions energy: -420.168 where: short stacking energy: -158.954 Base-Backbone interact. energy: 8.631 local terms energy: -210.456255 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -33.683 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: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -741.025850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.025850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.025850 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -158.531 Base-Backbone interact. energy: 1.903 local terms energy: -209.753201 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -45.465 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: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -740.527413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.527413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.527413 (E_RNA) where: Base-Base interactions energy: -411.163 where: short stacking energy: -156.999 Base-Backbone interact. energy: 2.569 local terms energy: -205.933387 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -30.343 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: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -725.670992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.670992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.670992 (E_RNA) where: Base-Base interactions energy: -403.814 where: short stacking energy: -154.832 Base-Backbone interact. energy: 7.880 local terms energy: -203.736908 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -44.578 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: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -727.938086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.938086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.938086 (E_RNA) where: Base-Base interactions energy: -401.063 where: short stacking energy: -156.227 Base-Backbone interact. energy: 4.255 local terms energy: -205.130204 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -33.360 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: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -729.833164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.833164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.833164 (E_RNA) where: Base-Base interactions energy: -413.722 where: short stacking energy: -153.216 Base-Backbone interact. energy: 7.845 local terms energy: -197.955961 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -40.920 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: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -722.990605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.990605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.990605 (E_RNA) where: Base-Base interactions energy: -394.551 where: short stacking energy: -155.474 Base-Backbone interact. energy: 1.875 local terms energy: -204.315077 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -30.596 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: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -728.048071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.048071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.048071 (E_RNA) where: Base-Base interactions energy: -397.755 where: short stacking energy: -153.578 Base-Backbone interact. energy: 6.826 local terms energy: -211.119298 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -44.171 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: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -716.532874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.532874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.532874 (E_RNA) where: Base-Base interactions energy: -391.430 where: short stacking energy: -145.472 Base-Backbone interact. energy: 1.866 local terms energy: -200.968949 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -751.569439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.569439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.569439 (E_RNA) where: Base-Base interactions energy: -421.372 where: short stacking energy: -156.578 Base-Backbone interact. energy: 2.792 local terms energy: -206.989050 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -44.609 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: 448 Temperature: 0.950000 Total energy: -736.329346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.329346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.329346 (E_RNA) where: Base-Base interactions energy: -409.880 where: short stacking energy: -153.368 Base-Backbone interact. energy: 7.875 local terms energy: -208.324408 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -44.326 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: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -747.277379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.277379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.277379 (E_RNA) where: Base-Base interactions energy: -415.323 where: short stacking energy: -153.133 Base-Backbone interact. energy: 1.993 local terms energy: -207.946976 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -34.176 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: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -727.610762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.610762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.610762 (E_RNA) where: Base-Base interactions energy: -396.731 where: short stacking energy: -157.939 Base-Backbone interact. energy: 1.571 local terms energy: -206.450218 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -45.821 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: 448 Temperature: 1.100000 Total energy: -728.497026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.497026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.497026 (E_RNA) where: Base-Base interactions energy: -401.588 where: short stacking energy: -143.805 Base-Backbone interact. energy: 1.755 local terms energy: -202.664465 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -39.304 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: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -728.977633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.977633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.977633 (E_RNA) where: Base-Base interactions energy: -399.661 where: short stacking energy: -151.963 Base-Backbone interact. energy: 3.466 local terms energy: -206.782423 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -44.680 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: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -728.554784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.554784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.554784 (E_RNA) where: Base-Base interactions energy: -407.000 where: short stacking energy: -160.273 Base-Backbone interact. energy: 1.409 local terms energy: -196.964032 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -44.794 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: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -721.826144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.826144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.826144 (E_RNA) where: Base-Base interactions energy: -394.395 where: short stacking energy: -152.497 Base-Backbone interact. energy: 4.809 local terms energy: -206.240486 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -32.506 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: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -718.646041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.646041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646041 (E_RNA) where: Base-Base interactions energy: -398.393 where: short stacking energy: -150.831 Base-Backbone interact. energy: 1.867 local terms energy: -196.119043 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -41.393 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: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -727.048841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.048841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.848841 (E_RNA) where: Base-Base interactions energy: -404.958 where: short stacking energy: -152.602 Base-Backbone interact. energy: 8.110 local terms energy: -206.000822 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -40.764 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: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -735.754884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.754884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.754884 (E_RNA) where: Base-Base interactions energy: -406.338 where: short stacking energy: -159.447 Base-Backbone interact. energy: 2.766 local terms energy: -206.182749 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -40.944 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: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -744.909821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.909821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.909821 (E_RNA) where: Base-Base interactions energy: -419.009 where: short stacking energy: -156.387 Base-Backbone interact. energy: 1.827 local terms energy: -201.728181 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -33.523 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: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -742.606261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.606261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.606261 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -155.966 Base-Backbone interact. energy: 6.343 local terms energy: -204.503676 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -29.645 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: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -748.493150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.493150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.493150 (E_RNA) where: Base-Base interactions energy: -415.392 where: short stacking energy: -161.593 Base-Backbone interact. energy: 1.874 local terms energy: -208.975522 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -31.760 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: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -739.437794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.437794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.437794 (E_RNA) where: Base-Base interactions energy: -411.045 where: short stacking energy: -164.228 Base-Backbone interact. energy: 0.258 local terms energy: -202.650312 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -32.699 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: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -738.105212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.105212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.105212 (E_RNA) where: Base-Base interactions energy: -413.267 where: short stacking energy: -154.416 Base-Backbone interact. energy: 4.817 local terms energy: -203.654955 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -43.051 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: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -722.743020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.743020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.743020 (E_RNA) where: Base-Base interactions energy: -398.464 where: short stacking energy: -158.838 Base-Backbone interact. energy: 2.505 local terms energy: -200.783755 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -47.161 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: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -720.501254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.501254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.501254 (E_RNA) where: Base-Base interactions energy: -390.177 where: short stacking energy: -151.073 Base-Backbone interact. energy: 2.858 local terms energy: -207.182490 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -32.448 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: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -715.446191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.446191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.446191 (E_RNA) where: Base-Base interactions energy: -394.045 where: short stacking energy: -158.540 Base-Backbone interact. energy: 5.344 local terms energy: -200.746006 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -45.546 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: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -716.866990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.866990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.866990 (E_RNA) where: Base-Base interactions energy: -394.517 where: short stacking energy: -155.014 Base-Backbone interact. energy: 2.603 local terms energy: -198.953036 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -27.893 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: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -753.045938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.045938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.045938 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -156.599 Base-Backbone interact. energy: 2.753 local terms energy: -206.376616 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -41.985 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: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -747.513526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.513526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.513526 (E_RNA) where: Base-Base interactions energy: -415.440 where: short stacking energy: -153.430 Base-Backbone interact. energy: 1.944 local terms energy: -208.017570 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -43.249 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: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -739.123633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.123633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.123633 (E_RNA) where: Base-Base interactions energy: -408.826 where: short stacking energy: -158.385 Base-Backbone interact. energy: 1.274 local terms energy: -205.572187 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -32.000 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: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -740.379586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.379586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.379586 (E_RNA) where: Base-Base interactions energy: -407.344 where: short stacking energy: -162.619 Base-Backbone interact. energy: 0.304 local terms energy: -207.339807 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -31.326 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: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -722.388485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.388485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.188485 (E_RNA) where: Base-Base interactions energy: -399.150 where: short stacking energy: -150.242 Base-Backbone interact. energy: 2.172 local terms energy: -201.210485 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -39.473 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: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -729.872228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.872228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.872228 (E_RNA) where: Base-Base interactions energy: -401.455 where: short stacking energy: -157.166 Base-Backbone interact. energy: 2.004 local terms energy: -204.420920 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -44.394 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: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -722.224492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.224492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.224492 (E_RNA) where: Base-Base interactions energy: -391.647 where: short stacking energy: -152.885 Base-Backbone interact. energy: 2.717 local terms energy: -207.294362 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -730.760585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.760585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.760585 (E_RNA) where: Base-Base interactions energy: -403.520 where: short stacking energy: -156.691 Base-Backbone interact. energy: 1.973 local terms energy: -203.213712 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -43.506 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: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -713.361479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.361479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.361479 (E_RNA) where: Base-Base interactions energy: -396.751 where: short stacking energy: -153.638 Base-Backbone interact. energy: 8.345 local terms energy: -198.954662 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -31.652 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: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -712.528685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.528685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.528685 (E_RNA) where: Base-Base interactions energy: -392.664 where: short stacking energy: -150.514 Base-Backbone interact. energy: 2.224 local terms energy: -196.088639 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -41.344 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: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -753.140298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.140298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.140298 (E_RNA) where: Base-Base interactions energy: -421.854 where: short stacking energy: -156.430 Base-Backbone interact. energy: 1.842 local terms energy: -207.128083 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -33.525 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: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -746.036670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.036670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.036670 (E_RNA) where: Base-Base interactions energy: -420.284 where: short stacking energy: -152.985 Base-Backbone interact. energy: 1.905 local terms energy: -201.658146 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -43.039 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: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -737.479836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.479836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.479836 (E_RNA) where: Base-Base interactions energy: -406.034 where: short stacking energy: -165.396 Base-Backbone interact. energy: 2.559 local terms energy: -208.004522 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -45.482 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: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -737.165761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.165761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.165761 (E_RNA) where: Base-Base interactions energy: -406.071 where: short stacking energy: -148.524 Base-Backbone interact. energy: 3.351 local terms energy: -208.444982 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -32.741 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: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -727.046874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.046874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.046874 (E_RNA) where: Base-Base interactions energy: -400.474 where: short stacking energy: -153.215 Base-Backbone interact. energy: 3.872 local terms energy: -204.445156 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -32.421 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: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -729.886076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.886076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.686076 (E_RNA) where: Base-Base interactions energy: -405.781 where: short stacking energy: -160.090 Base-Backbone interact. energy: 2.210 local terms energy: -202.114306 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -731.030888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.030888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.030888 (E_RNA) where: Base-Base interactions energy: -408.657 where: short stacking energy: -157.257 Base-Backbone interact. energy: 7.911 local terms energy: -204.284798 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -31.407 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: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -719.884227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.884227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.884227 (E_RNA) where: Base-Base interactions energy: -404.598 where: short stacking energy: -147.766 Base-Backbone interact. energy: 8.241 local terms energy: -197.527510 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -39.427 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: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -720.851509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.851509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.851509 (E_RNA) where: Base-Base interactions energy: -392.640 where: short stacking energy: -151.059 Base-Backbone interact. energy: 5.220 local terms energy: -207.431365 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -34.502 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: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -717.373141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.373141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.373141 (E_RNA) where: Base-Base interactions energy: -391.278 where: short stacking energy: -147.178 Base-Backbone interact. energy: 2.144 local terms energy: -202.238918 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -31.258 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: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -751.080225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.080225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.080225 (E_RNA) where: Base-Base interactions energy: -419.154 where: short stacking energy: -156.877 Base-Backbone interact. energy: 2.114 local terms energy: -208.039956 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -34.104 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: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -742.329771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.329771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.329771 (E_RNA) where: Base-Base interactions energy: -416.797 where: short stacking energy: -157.166 Base-Backbone interact. energy: 2.619 local terms energy: -202.151458 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -31.916 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: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -732.321348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.321348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.321348 (E_RNA) where: Base-Base interactions energy: -402.696 where: short stacking energy: -149.762 Base-Backbone interact. energy: 1.836 local terms energy: -205.461299 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -33.975 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: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -730.911362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.911362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.911362 (E_RNA) where: Base-Base interactions energy: -399.370 where: short stacking energy: -154.420 Base-Backbone interact. energy: 1.656 local terms energy: -207.197416 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -33.831 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: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -735.057534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.057534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.057534 (E_RNA) where: Base-Base interactions energy: -403.436 where: short stacking energy: -156.021 Base-Backbone interact. energy: 1.852 local terms energy: -207.473587 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -34.043 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: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -728.235864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.235864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.235864 (E_RNA) where: Base-Base interactions energy: -405.978 where: short stacking energy: -162.166 Base-Backbone interact. energy: 2.109 local terms energy: -198.366515 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -47.549 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: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -723.543168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.543168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.543168 (E_RNA) where: Base-Base interactions energy: -395.710 where: short stacking energy: -156.853 Base-Backbone interact. energy: 6.032 local terms energy: -207.864821 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -26.862 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: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -726.781639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.781639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.781639 (E_RNA) where: Base-Base interactions energy: -403.398 where: short stacking energy: -154.383 Base-Backbone interact. energy: 2.021 local terms energy: -199.404817 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -40.091 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: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -725.946514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.946514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.946514 (E_RNA) where: Base-Base interactions energy: -400.505 where: short stacking energy: -156.010 Base-Backbone interact. energy: 2.114 local terms energy: -201.556004 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -40.360 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: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -718.349048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.349048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.349048 (E_RNA) where: Base-Base interactions energy: -394.446 where: short stacking energy: -147.566 Base-Backbone interact. energy: 7.765 local terms energy: -205.668541 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -39.572 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: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -756.986460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.986460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.986460 (E_RNA) where: Base-Base interactions energy: -423.812 where: short stacking energy: -157.927 Base-Backbone interact. energy: 3.046 local terms energy: -210.219858 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -43.882 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: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -734.893447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.893447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.893447 (E_RNA) where: Base-Base interactions energy: -402.320 where: short stacking energy: -157.849 Base-Backbone interact. energy: 3.476 local terms energy: -210.049406 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -33.097 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: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -736.902292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.902292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.902292 (E_RNA) where: Base-Base interactions energy: -410.237 where: short stacking energy: -155.531 Base-Backbone interact. energy: 3.872 local terms energy: -204.537642 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -33.463 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: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -734.087297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.087297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.087297 (E_RNA) where: Base-Base interactions energy: -408.403 where: short stacking energy: -154.317 Base-Backbone interact. energy: 2.903 local terms energy: -202.587779 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -30.545 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: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -737.817161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.817161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.817161 (E_RNA) where: Base-Base interactions energy: -411.155 where: short stacking energy: -152.752 Base-Backbone interact. energy: 1.963 local terms energy: -202.624400 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -42.917 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: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -733.104854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.104854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.104854 (E_RNA) where: Base-Base interactions energy: -404.829 where: short stacking energy: -155.331 Base-Backbone interact. energy: 2.259 local terms energy: -204.534875 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -33.587 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: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -725.352107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.352107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.352107 (E_RNA) where: Base-Base interactions energy: -402.662 where: short stacking energy: -163.261 Base-Backbone interact. energy: 8.968 local terms energy: -205.658594 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -45.357 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: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -726.883449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.883449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.883449 (E_RNA) where: Base-Base interactions energy: -395.214 where: short stacking energy: -150.739 Base-Backbone interact. energy: 1.127 local terms energy: -206.796666 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -43.023 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: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -714.907349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.907349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.907349 (E_RNA) where: Base-Base interactions energy: -390.536 where: short stacking energy: -145.868 Base-Backbone interact. energy: 2.013 local terms energy: -200.384157 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -31.701 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: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -722.095167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.095167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.895167 (E_RNA) where: Base-Base interactions energy: -393.095 where: short stacking energy: -146.157 Base-Backbone interact. energy: 2.913 local terms energy: -207.713841 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -757.672068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.672068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.672068 (E_RNA) where: Base-Base interactions energy: -420.993 where: short stacking energy: -159.238 Base-Backbone interact. energy: 2.230 local terms energy: -212.908959 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -42.928 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: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -742.137562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.137562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.137562 (E_RNA) where: Base-Base interactions energy: -412.402 where: short stacking energy: -162.471 Base-Backbone interact. energy: 1.860 local terms energy: -205.595033 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -46.079 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: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -738.187452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.187452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.187452 (E_RNA) where: Base-Base interactions energy: -403.857 where: short stacking energy: -158.997 Base-Backbone interact. energy: 1.323 local terms energy: -209.653350 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -31.555 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: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -737.136997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.136997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.136997 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -154.631 Base-Backbone interact. energy: 1.466 local terms energy: -206.592141 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -44.475 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: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -730.730190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.730190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.730190 (E_RNA) where: Base-Base interactions energy: -401.583 where: short stacking energy: -156.997 Base-Backbone interact. energy: 1.780 local terms energy: -204.926852 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -43.778 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: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -727.696609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.696609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.696609 (E_RNA) where: Base-Base interactions energy: -396.762 where: short stacking energy: -154.677 Base-Backbone interact. energy: 1.898 local terms energy: -206.832584 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -32.240 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: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -730.235111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.235111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.235111 (E_RNA) where: Base-Base interactions energy: -399.368 where: short stacking energy: -157.383 Base-Backbone interact. energy: 0.938 local terms energy: -205.805328 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -31.114 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: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -728.403199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.403199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.403199 (E_RNA) where: Base-Base interactions energy: -404.478 where: short stacking energy: -154.118 Base-Backbone interact. energy: 1.719 local terms energy: -199.644102 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -43.467 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: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -726.091985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.091985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.091985 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -152.151 Base-Backbone interact. energy: 8.592 local terms energy: -200.989223 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -43.992 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: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -710.363485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.363485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.363485 (E_RNA) where: Base-Base interactions energy: -383.945 where: short stacking energy: -147.166 Base-Backbone interact. energy: 1.455 local terms energy: -201.873338 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -40.040 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: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -756.585374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.585374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.585374 (E_RNA) where: Base-Base interactions energy: -422.812 where: short stacking energy: -157.097 Base-Backbone interact. energy: 2.715 local terms energy: -210.488829 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -43.051 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: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -738.366971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.366971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.366971 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -158.297 Base-Backbone interact. energy: 1.900 local terms energy: -204.205600 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -28.118 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: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -731.795359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.795359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.795359 (E_RNA) where: Base-Base interactions energy: -403.278 where: short stacking energy: -160.904 Base-Backbone interact. energy: 0.868 local terms energy: -203.385353 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -45.034 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: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -738.630088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.630088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.630088 (E_RNA) where: Base-Base interactions energy: -414.587 where: short stacking energy: -162.767 Base-Backbone interact. energy: 3.565 local terms energy: -201.608148 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -44.735 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: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -725.550957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.550957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.550957 (E_RNA) where: Base-Base interactions energy: -401.540 where: short stacking energy: -155.901 Base-Backbone interact. energy: 4.889 local terms energy: -202.900659 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -42.941 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: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -739.885717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.885717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.885717 (E_RNA) where: Base-Base interactions energy: -406.754 where: short stacking energy: -156.888 Base-Backbone interact. energy: 1.734 local terms energy: -208.866154 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -30.849 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: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -724.276060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.276060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.276060 (E_RNA) where: Base-Base interactions energy: -403.667 where: short stacking energy: -154.944 Base-Backbone interact. energy: 2.252 local terms energy: -196.860499 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -40.913 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: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -736.334444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.334444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.334444 (E_RNA) where: Base-Base interactions energy: -409.394 where: short stacking energy: -161.826 Base-Backbone interact. energy: 2.681 local terms energy: -203.621811 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -45.908 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: 455 Temperature: 1.300000 Total energy: -726.092931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.092931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.092931 (E_RNA) where: Base-Base interactions energy: -401.898 where: short stacking energy: -153.103 Base-Backbone interact. energy: 6.249 local terms energy: -204.443591 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -41.067 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: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -713.457503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.457503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.457503 (E_RNA) where: Base-Base interactions energy: -396.472 where: short stacking energy: -155.445 Base-Backbone interact. energy: 3.057 local terms energy: -194.042681 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -30.660 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: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -750.243895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.243895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.243895 (E_RNA) where: Base-Base interactions energy: -421.451 where: short stacking energy: -155.031 Base-Backbone interact. energy: 2.365 local terms energy: -205.157720 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -43.920 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: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -743.233962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.233962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.233962 (E_RNA) where: Base-Base interactions energy: -413.631 where: short stacking energy: -159.735 Base-Backbone interact. energy: 1.793 local terms energy: -205.395865 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -45.779 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: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -745.812077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.812077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.812077 (E_RNA) where: Base-Base interactions energy: -416.857 where: short stacking energy: -156.054 Base-Backbone interact. energy: 1.883 local terms energy: -204.837288 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -33.337 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: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -740.121636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.121636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.121636 (E_RNA) where: Base-Base interactions energy: -409.956 where: short stacking energy: -153.442 Base-Backbone interact. energy: 1.902 local terms energy: -206.067912 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -32.816 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: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -726.732612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.732612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.732612 (E_RNA) where: Base-Base interactions energy: -398.257 where: short stacking energy: -154.567 Base-Backbone interact. energy: 0.615 local terms energy: -203.090663 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -31.894 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: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -730.843954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.843954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.843954 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -154.806 Base-Backbone interact. energy: 2.593 local terms energy: -206.787003 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -44.143 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: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -722.873882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.873882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.873882 (E_RNA) where: Base-Base interactions energy: -392.923 where: short stacking energy: -159.746 Base-Backbone interact. energy: 1.747 local terms energy: -205.698430 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -32.858 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: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -707.774887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.774887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.774887 (E_RNA) where: Base-Base interactions energy: -397.897 where: short stacking energy: -151.291 Base-Backbone interact. energy: 1.847 local terms energy: -185.724764 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -36.064 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: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -719.902177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.902177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.902177 (E_RNA) where: Base-Base interactions energy: -397.056 where: short stacking energy: -157.988 Base-Backbone interact. energy: 7.825 local terms energy: -204.671473 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -722.979812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.979812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979812 (E_RNA) where: Base-Base interactions energy: -400.370 where: short stacking energy: -154.560 Base-Backbone interact. energy: 8.041 local terms energy: -204.650862 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -32.760 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: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -755.917413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.917413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.917413 (E_RNA) where: Base-Base interactions energy: -423.790 where: short stacking energy: -155.774 Base-Backbone interact. energy: 1.834 local terms energy: -207.961601 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -34.251 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: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -737.851484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.851484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.851484 (E_RNA) where: Base-Base interactions energy: -405.227 where: short stacking energy: -159.368 Base-Backbone interact. energy: 1.882 local terms energy: -208.506075 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -45.236 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: 457 Temperature: 1.000000 Total energy: -735.979554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.979554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.979554 (E_RNA) where: Base-Base interactions energy: -406.100 where: short stacking energy: -165.668 Base-Backbone interact. energy: 1.745 local terms energy: -205.625321 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -43.520 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: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -734.488552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.488552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.488552 (E_RNA) where: Base-Base interactions energy: -403.152 where: short stacking energy: -155.853 Base-Backbone interact. energy: 1.946 local terms energy: -207.281833 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -45.604 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: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -744.804371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.804371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.804371 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -163.556 Base-Backbone interact. energy: 3.494 local terms energy: -204.868013 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -32.155 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: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -736.828738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.828738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.828738 (E_RNA) where: Base-Base interactions energy: -407.424 where: short stacking energy: -162.036 Base-Backbone interact. energy: 1.765 local terms energy: -205.170095 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -34.413 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: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -729.836408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.836408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.836408 (E_RNA) where: Base-Base interactions energy: -401.013 where: short stacking energy: -151.956 Base-Backbone interact. energy: 4.287 local terms energy: -207.110082 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -45.037 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: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -722.321283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.321283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.321283 (E_RNA) where: Base-Base interactions energy: -395.542 where: short stacking energy: -155.765 Base-Backbone interact. energy: 1.798 local terms energy: -202.577015 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -44.296 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: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -722.239740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.239740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.239740 (E_RNA) where: Base-Base interactions energy: -392.155 where: short stacking energy: -149.599 Base-Backbone interact. energy: 2.954 local terms energy: -207.038055 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -44.933 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: 457 Temperature: 1.350000 Total energy: -716.431257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.431257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.431257 (E_RNA) where: Base-Base interactions energy: -393.413 where: short stacking energy: -155.219 Base-Backbone interact. energy: 4.293 local terms energy: -201.311782 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -42.707 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: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -737.004798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.004798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.004798 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -156.289 Base-Backbone interact. energy: 2.939 local terms energy: -208.934900 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -47.659 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: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -749.131942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.131942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.131942 (E_RNA) where: Base-Base interactions energy: -417.023 where: short stacking energy: -153.547 Base-Backbone interact. energy: 1.376 local terms energy: -207.485005 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -32.648 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: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -742.973099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.973099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.973099 (E_RNA) where: Base-Base interactions energy: -411.507 where: short stacking energy: -161.957 Base-Backbone interact. energy: 1.331 local terms energy: -206.796574 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -45.101 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: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -730.528333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.528333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.528333 (E_RNA) where: Base-Base interactions energy: -405.357 where: short stacking energy: -161.301 Base-Backbone interact. energy: 2.124 local terms energy: -201.296081 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -32.443 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: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -733.986878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.986878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.986878 (E_RNA) where: Base-Base interactions energy: -411.079 where: short stacking energy: -155.142 Base-Backbone interact. energy: 4.095 local terms energy: -201.002686 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -40.333 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: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -720.037632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.037632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.037632 (E_RNA) where: Base-Base interactions energy: -391.275 where: short stacking energy: -149.724 Base-Backbone interact. energy: 1.979 local terms energy: -204.741639 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -31.969 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: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -728.675272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.675272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.675272 (E_RNA) where: Base-Base interactions energy: -403.361 where: short stacking energy: -152.751 Base-Backbone interact. energy: 1.932 local terms energy: -201.246513 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -39.788 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: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -725.627125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.627125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.427125 (E_RNA) where: Base-Base interactions energy: -402.536 where: short stacking energy: -157.676 Base-Backbone interact. energy: 5.820 local terms energy: -204.711501 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -44.559 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: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -718.093103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.093103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.093103 (E_RNA) where: Base-Base interactions energy: -397.680 where: short stacking energy: -154.339 Base-Backbone interact. energy: 7.878 local terms energy: -202.291370 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -35.880 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: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -719.035319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.035319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.835319 (E_RNA) where: Base-Base interactions energy: -396.813 where: short stacking energy: -155.116 Base-Backbone interact. energy: 2.722 local terms energy: -200.744304 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -740.949379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.949379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.949379 (E_RNA) where: Base-Base interactions energy: -408.099 where: short stacking energy: -153.775 Base-Backbone interact. energy: 2.023 local terms energy: -208.873915 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -45.809 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: 459 Temperature: 0.950000 Total energy: -734.023424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.023424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.023424 (E_RNA) where: Base-Base interactions energy: -404.689 where: short stacking energy: -153.270 Base-Backbone interact. energy: 2.516 local terms energy: -205.849666 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -43.561 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: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -749.333215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.333215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.333215 (E_RNA) where: Base-Base interactions energy: -420.167 where: short stacking energy: -152.392 Base-Backbone interact. energy: 1.749 local terms energy: -204.915214 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -43.875 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: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -743.644950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.644950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.644950 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -157.312 Base-Backbone interact. energy: 2.710 local terms energy: -201.828807 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -42.691 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: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -730.209607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.209607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.209607 (E_RNA) where: Base-Base interactions energy: -412.921 where: short stacking energy: -154.157 Base-Backbone interact. energy: 2.019 local terms energy: -193.307354 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -39.572 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: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -733.289956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.289956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.289956 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -153.899 Base-Backbone interact. energy: 1.718 local terms energy: -202.816730 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -32.494 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: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -721.179622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.179622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.179622 (E_RNA) where: Base-Base interactions energy: -396.539 where: short stacking energy: -152.459 Base-Backbone interact. energy: 7.898 local terms energy: -206.539302 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -43.915 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: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -734.464282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.464282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.464282 (E_RNA) where: Base-Base interactions energy: -403.098 where: short stacking energy: -154.655 Base-Backbone interact. energy: 1.472 local terms energy: -206.838558 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -46.690 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: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -723.308215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.308215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.308215 (E_RNA) where: Base-Base interactions energy: -392.588 where: short stacking energy: -150.474 Base-Backbone interact. energy: 2.753 local terms energy: -207.473379 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -42.808 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: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -712.958322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.958322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.958322 (E_RNA) where: Base-Base interactions energy: -396.497 where: short stacking energy: -148.821 Base-Backbone interact. energy: 4.732 local terms energy: -195.192646 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -42.468 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: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -743.244886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.244886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.244886 (E_RNA) where: Base-Base interactions energy: -410.109 where: short stacking energy: -158.464 Base-Backbone interact. energy: 2.254 local terms energy: -209.389766 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -34.748 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: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -745.251084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.251084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.251084 (E_RNA) where: Base-Base interactions energy: -418.583 where: short stacking energy: -153.396 Base-Backbone interact. energy: 2.169 local terms energy: -202.837021 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -43.465 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: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -744.272644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.272644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.272644 (E_RNA) where: Base-Base interactions energy: -417.152 where: short stacking energy: -161.243 Base-Backbone interact. energy: 3.537 local terms energy: -204.658123 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -46.122 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: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -745.310519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.310519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.310519 (E_RNA) where: Base-Base interactions energy: -418.184 where: short stacking energy: -153.181 Base-Backbone interact. energy: 3.651 local terms energy: -204.777397 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -42.938 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: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -734.341435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.341435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.341435 (E_RNA) where: Base-Base interactions energy: -403.692 where: short stacking energy: -153.881 Base-Backbone interact. energy: 1.234 local terms energy: -205.883805 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -31.260 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: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -729.283605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.283605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.283605 (E_RNA) where: Base-Base interactions energy: -398.428 where: short stacking energy: -147.319 Base-Backbone interact. energy: 3.076 local terms energy: -207.931694 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -30.011 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: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -728.376999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.376999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.376999 (E_RNA) where: Base-Base interactions energy: -395.374 where: short stacking energy: -154.878 Base-Backbone interact. energy: 1.661 local terms energy: -208.663507 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -46.294 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: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -726.641760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.641760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.641760 (E_RNA) where: Base-Base interactions energy: -402.976 where: short stacking energy: -154.661 Base-Backbone interact. energy: 7.970 local terms energy: -205.635505 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -31.920 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: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -716.016565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.016565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.016565 (E_RNA) where: Base-Base interactions energy: -391.607 where: short stacking energy: -150.086 Base-Backbone interact. energy: 2.345 local terms energy: -200.754112 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -30.851 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: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -717.583002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.583002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.583002 (E_RNA) where: Base-Base interactions energy: -392.187 where: short stacking energy: -148.377 Base-Backbone interact. energy: 1.719 local terms energy: -201.114473 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -40.778 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: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -751.468960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.468960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.468960 (E_RNA) where: Base-Base interactions energy: -422.117 where: short stacking energy: -157.870 Base-Backbone interact. energy: 1.702 local terms energy: -205.053770 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -31.270 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: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -740.172251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.172251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.172251 (E_RNA) where: Base-Base interactions energy: -407.163 where: short stacking energy: -159.044 Base-Backbone interact. energy: 2.013 local terms energy: -209.021412 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -44.747 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: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -746.269472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.269472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.269472 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -153.946 Base-Backbone interact. energy: 2.461 local terms energy: -202.604318 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -41.955 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: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -748.392768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.392768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.392768 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -156.327 Base-Backbone interact. energy: 1.468 local terms energy: -207.154999 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -42.974 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: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -733.162294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.162294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.162294 (E_RNA) where: Base-Base interactions energy: -405.040 where: short stacking energy: -152.167 Base-Backbone interact. energy: 1.871 local terms energy: -203.993165 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -41.275 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: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -726.207446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.207446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.207446 (E_RNA) where: Base-Base interactions energy: -392.808 where: short stacking energy: -152.819 Base-Backbone interact. energy: 1.901 local terms energy: -209.300144 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -44.734 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: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -728.460152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.460152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.460152 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -157.586 Base-Backbone interact. energy: 1.990 local terms energy: -202.422599 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -45.093 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: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -718.718893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.718893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.718893 (E_RNA) where: Base-Base interactions energy: -392.099 where: short stacking energy: -151.411 Base-Backbone interact. energy: 2.314 local terms energy: -202.934021 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -45.142 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: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -720.001854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.001854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.001854 (E_RNA) where: Base-Base interactions energy: -402.493 where: short stacking energy: -154.141 Base-Backbone interact. energy: 2.002 local terms energy: -193.510938 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: -126.000 (S_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: 461 Temperature: 1.350000 Total energy: -701.263287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.263287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.263287 (E_RNA) where: Base-Base interactions energy: -377.589 where: short stacking energy: -140.528 Base-Backbone interact. energy: 2.349 local terms energy: -200.023718 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -29.197 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: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -747.976464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.976464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.976464 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -160.863 Base-Backbone interact. energy: 3.750 local terms energy: -210.536432 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -45.660 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: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -751.723201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.723201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.723201 (E_RNA) where: Base-Base interactions energy: -418.501 where: short stacking energy: -163.649 Base-Backbone interact. energy: 2.433 local terms energy: -209.655761 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -44.544 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: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -741.335811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.335811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.335811 (E_RNA) where: Base-Base interactions energy: -413.210 where: short stacking energy: -154.997 Base-Backbone interact. energy: 2.018 local terms energy: -204.143138 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -43.496 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: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -736.433236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.433236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.233236 (E_RNA) where: Base-Base interactions energy: -404.504 where: short stacking energy: -154.480 Base-Backbone interact. energy: 2.346 local terms energy: -210.075417 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -732.771954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.771954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.771954 (E_RNA) where: Base-Base interactions energy: -404.714 where: short stacking energy: -155.191 Base-Backbone interact. energy: 1.862 local terms energy: -203.920208 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -42.355 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: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -725.552688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.552688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.552688 (E_RNA) where: Base-Base interactions energy: -402.498 where: short stacking energy: -155.095 Base-Backbone interact. energy: 1.757 local terms energy: -198.811582 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -33.023 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: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -739.566022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.566022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.566022 (E_RNA) where: Base-Base interactions energy: -408.327 where: short stacking energy: -162.792 Base-Backbone interact. energy: 2.353 local terms energy: -207.592800 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -46.251 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: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -719.265082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.265082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.265082 (E_RNA) where: Base-Base interactions energy: -396.093 where: short stacking energy: -154.209 Base-Backbone interact. energy: 3.274 local terms energy: -200.446176 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -30.822 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: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -721.302070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.302070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.302070 (E_RNA) where: Base-Base interactions energy: -401.022 where: short stacking energy: -151.756 Base-Backbone interact. energy: 4.310 local terms energy: -198.589949 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -41.680 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: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -716.182982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.182982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.182982 (E_RNA) where: Base-Base interactions energy: -392.608 where: short stacking energy: -153.519 Base-Backbone interact. energy: 2.560 local terms energy: -200.135222 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -42.793 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: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -744.240112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.240112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.240112 (E_RNA) where: Base-Base interactions energy: -412.989 where: short stacking energy: -162.513 Base-Backbone interact. energy: 1.938 local terms energy: -207.188705 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -33.046 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: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -746.496689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.496689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.496689 (E_RNA) where: Base-Base interactions energy: -419.134 where: short stacking energy: -158.275 Base-Backbone interact. energy: 3.091 local terms energy: -204.453803 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -43.028 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: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -744.086544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.086544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.086544 (E_RNA) where: Base-Base interactions energy: -410.383 where: short stacking energy: -154.406 Base-Backbone interact. energy: 1.846 local terms energy: -209.550259 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -44.715 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: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -748.153653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.153653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.153653 (E_RNA) where: Base-Base interactions energy: -421.421 where: short stacking energy: -154.025 Base-Backbone interact. energy: 4.151 local terms energy: -204.883128 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -29.710 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: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -729.321469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.321469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.321469 (E_RNA) where: Base-Base interactions energy: -406.247 where: short stacking energy: -162.479 Base-Backbone interact. energy: 2.674 local terms energy: -199.748073 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -43.980 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: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -726.109331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.109331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.109331 (E_RNA) where: Base-Base interactions energy: -395.034 where: short stacking energy: -152.823 Base-Backbone interact. energy: 0.949 local terms energy: -206.025173 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -42.051 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: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -729.274236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.274236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.274236 (E_RNA) where: Base-Base interactions energy: -406.515 where: short stacking energy: -158.124 Base-Backbone interact. energy: 0.791 local terms energy: -197.550185 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -32.165 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: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -722.928016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.928016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.928016 (E_RNA) where: Base-Base interactions energy: -397.885 where: short stacking energy: -149.334 Base-Backbone interact. energy: 7.989 local terms energy: -207.032469 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -32.501 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: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -712.743452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.743452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.743452 (E_RNA) where: Base-Base interactions energy: -394.142 where: short stacking energy: -148.096 Base-Backbone interact. energy: 4.291 local terms energy: -196.892550 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -39.728 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: 463 Temperature: 1.350000 Total energy: -718.678677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.678677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.678677 (E_RNA) where: Base-Base interactions energy: -393.101 where: short stacking energy: -149.439 Base-Backbone interact. energy: 1.945 local terms energy: -201.523413 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -41.753 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: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -750.340830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.340830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.340830 (E_RNA) where: Base-Base interactions energy: -414.425 where: short stacking energy: -156.024 Base-Backbone interact. energy: 2.517 local terms energy: -212.432943 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -44.828 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: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -743.650311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.650311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.650311 (E_RNA) where: Base-Base interactions energy: -410.466 where: short stacking energy: -155.503 Base-Backbone interact. energy: 2.406 local terms energy: -209.590466 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -34.452 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: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -744.169715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.169715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.169715 (E_RNA) where: Base-Base interactions energy: -411.727 where: short stacking energy: -156.807 Base-Backbone interact. energy: 1.922 local terms energy: -208.364091 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -33.995 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: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -746.111152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.111152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.111152 (E_RNA) where: Base-Base interactions energy: -412.852 where: short stacking energy: -155.534 Base-Backbone interact. energy: 1.877 local terms energy: -209.136286 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -45.059 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: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -736.356852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.356852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.356852 (E_RNA) where: Base-Base interactions energy: -410.614 where: short stacking energy: -152.611 Base-Backbone interact. energy: 1.955 local terms energy: -201.698771 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -41.404 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: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -736.714082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.714082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.714082 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -154.901 Base-Backbone interact. energy: 4.280 local terms energy: -202.432089 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -28.371 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: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -736.305430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.305430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.305430 (E_RNA) where: Base-Base interactions energy: -406.332 where: short stacking energy: -158.956 Base-Backbone interact. energy: 1.947 local terms energy: -205.920219 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -44.033 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: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -721.102940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.102940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.102940 (E_RNA) where: Base-Base interactions energy: -398.735 where: short stacking energy: -156.870 Base-Backbone interact. energy: 9.541 local terms energy: -205.908607 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -46.226 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: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -729.041562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.041562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.041562 (E_RNA) where: Base-Base interactions energy: -404.836 where: short stacking energy: -151.004 Base-Backbone interact. energy: 2.296 local terms energy: -200.501553 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -34.065 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: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -723.593726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.593726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.593726 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -149.928 Base-Backbone interact. energy: 1.776 local terms energy: -203.251174 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -32.238 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: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -748.930796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.930796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.930796 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -154.913 Base-Backbone interact. energy: 2.012 local terms energy: -207.556990 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -44.807 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: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -744.688670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.688670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.688670 (E_RNA) where: Base-Base interactions energy: -414.819 where: short stacking energy: -163.183 Base-Backbone interact. energy: 3.787 local terms energy: -207.656910 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -34.934 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: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -747.575988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.575988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.575988 (E_RNA) where: Base-Base interactions energy: -413.482 where: short stacking energy: -158.754 Base-Backbone interact. energy: 1.904 local terms energy: -209.998448 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -44.675 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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -734.982941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.982941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.982941 (E_RNA) where: Base-Base interactions energy: -412.832 where: short stacking energy: -153.633 Base-Backbone interact. energy: 5.362 local terms energy: -201.513249 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -44.803 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: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -743.202787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.202787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.202787 (E_RNA) where: Base-Base interactions energy: -411.014 where: short stacking energy: -155.848 Base-Backbone interact. energy: 2.849 local terms energy: -209.037888 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -32.644 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: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -747.765935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.765935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.765935 (E_RNA) where: Base-Base interactions energy: -419.654 where: short stacking energy: -159.172 Base-Backbone interact. energy: 1.903 local terms energy: -204.015202 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -32.069 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: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -726.795644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.795644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.795644 (E_RNA) where: Base-Base interactions energy: -397.171 where: short stacking energy: -153.175 Base-Backbone interact. energy: 2.468 local terms energy: -206.092444 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -44.550 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: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -723.166478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.166478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.166478 (E_RNA) where: Base-Base interactions energy: -392.818 where: short stacking energy: -148.404 Base-Backbone interact. energy: 2.568 local terms energy: -206.916484 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -32.879 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: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -730.974209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.974209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.974209 (E_RNA) where: Base-Base interactions energy: -410.319 where: short stacking energy: -158.244 Base-Backbone interact. energy: 4.988 local terms energy: -199.643038 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -45.901 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: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -718.471002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.471002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.471002 (E_RNA) where: Base-Base interactions energy: -396.275 where: short stacking energy: -154.957 Base-Backbone interact. energy: 2.733 local terms energy: -198.929063 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -33.344 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: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -741.484682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.484682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.484682 (E_RNA) where: Base-Base interactions energy: -410.817 where: short stacking energy: -160.517 Base-Backbone interact. energy: 1.934 local terms energy: -206.601406 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -34.644 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: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -748.275304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.275304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.275304 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -157.833 Base-Backbone interact. energy: 4.765 local terms energy: -203.998921 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -44.637 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: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -742.871630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.871630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.871630 (E_RNA) where: Base-Base interactions energy: -411.719 where: short stacking energy: -163.993 Base-Backbone interact. energy: 1.074 local terms energy: -206.226582 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -31.856 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: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -734.810758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.810758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.810758 (E_RNA) where: Base-Base interactions energy: -405.591 where: short stacking energy: -149.917 Base-Backbone interact. energy: 1.568 local terms energy: -204.787499 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -44.034 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: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -739.585558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.585558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.585558 (E_RNA) where: Base-Base interactions energy: -410.529 where: short stacking energy: -162.211 Base-Backbone interact. energy: 2.985 local terms energy: -206.040982 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -34.123 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: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -729.331361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.331361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.331361 (E_RNA) where: Base-Base interactions energy: -397.553 where: short stacking energy: -153.476 Base-Backbone interact. energy: 1.575 local terms energy: -207.353327 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -44.858 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: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -721.748077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.748077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.748077 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -154.966 Base-Backbone interact. energy: 2.069 local terms energy: -201.642442 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -26.759 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: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -726.404505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.404505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.404505 (E_RNA) where: Base-Base interactions energy: -400.380 where: short stacking energy: -152.429 Base-Backbone interact. energy: 6.083 local terms energy: -206.107262 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -44.988 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: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -722.319037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.319037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.319037 (E_RNA) where: Base-Base interactions energy: -396.561 where: short stacking energy: -154.529 Base-Backbone interact. energy: 1.489 local terms energy: -201.246865 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -43.745 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: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -728.496709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.496709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.496709 (E_RNA) where: Base-Base interactions energy: -402.869 where: short stacking energy: -156.792 Base-Backbone interact. energy: 5.169 local terms energy: -204.796507 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -32.523 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: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -737.939854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.939854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.939854 (E_RNA) where: Base-Base interactions energy: -410.722 where: short stacking energy: -160.315 Base-Backbone interact. energy: 4.421 local terms energy: -205.638157 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -45.627 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: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -747.925746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.925746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.925746 (E_RNA) where: Base-Base interactions energy: -414.095 where: short stacking energy: -163.307 Base-Backbone interact. energy: 2.449 local terms energy: -210.279335 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -32.864 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: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -747.271707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.271707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.271707 (E_RNA) where: Base-Base interactions energy: -421.479 where: short stacking energy: -157.212 Base-Backbone interact. energy: 2.821 local terms energy: -202.614384 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -31.891 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: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -729.241747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.241747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.241747 (E_RNA) where: Base-Base interactions energy: -402.982 where: short stacking energy: -157.806 Base-Backbone interact. energy: 2.994 local terms energy: -203.253632 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -30.667 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: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -736.522867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.522867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.522867 (E_RNA) where: Base-Base interactions energy: -404.029 where: short stacking energy: -155.430 Base-Backbone interact. energy: 2.598 local terms energy: -209.091524 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -45.112 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: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -728.166221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.166221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.166221 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -157.368 Base-Backbone interact. energy: 3.408 local terms energy: -204.094387 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -33.009 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: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -728.353013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.353013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.353013 (E_RNA) where: Base-Base interactions energy: -406.732 where: short stacking energy: -158.777 Base-Backbone interact. energy: 1.919 local terms energy: -197.539149 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -26.235 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: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -724.227264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.227264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.227264 (E_RNA) where: Base-Base interactions energy: -392.626 where: short stacking energy: -152.435 Base-Backbone interact. energy: 0.491 local terms energy: -206.092111 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -42.273 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: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -725.340223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.340223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.340223 (E_RNA) where: Base-Base interactions energy: -400.261 where: short stacking energy: -156.794 Base-Backbone interact. energy: 3.910 local terms energy: -202.989148 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -45.652 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: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -724.411484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.411484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.411484 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -156.902 Base-Backbone interact. energy: 4.127 local terms energy: -201.679649 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -46.094 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: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -749.286612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.286612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.286612 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.293 local terms energy: -208.387957 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -45.953 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: 468 Temperature: 0.950000 Total energy: -744.198509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.198509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.198509 (E_RNA) where: Base-Base interactions energy: -412.405 where: short stacking energy: -151.678 Base-Backbone interact. energy: 2.301 local terms energy: -208.094332 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -34.064 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: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -749.400882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.400882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.400882 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -155.265 Base-Backbone interact. energy: 5.074 local terms energy: -211.089999 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -33.221 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: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -742.046780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.046780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.046780 (E_RNA) where: Base-Base interactions energy: -415.734 where: short stacking energy: -164.686 Base-Backbone interact. energy: 2.137 local terms energy: -202.449339 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -45.038 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: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -744.863831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.863831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.863831 (E_RNA) where: Base-Base interactions energy: -414.812 where: short stacking energy: -148.711 Base-Backbone interact. energy: 1.984 local terms energy: -206.036239 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -41.592 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: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -733.188548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.188548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.188548 (E_RNA) where: Base-Base interactions energy: -404.986 where: short stacking energy: -146.283 Base-Backbone interact. energy: 4.844 local terms energy: -207.046045 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -42.399 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: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -724.524904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.524904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.524904 (E_RNA) where: Base-Base interactions energy: -394.212 where: short stacking energy: -150.701 Base-Backbone interact. energy: 2.574 local terms energy: -206.886457 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -40.663 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: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -721.296323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.296323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.296323 (E_RNA) where: Base-Base interactions energy: -391.818 where: short stacking energy: -152.063 Base-Backbone interact. energy: 1.829 local terms energy: -205.307075 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -43.046 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: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -715.262585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.262585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.262585 (E_RNA) where: Base-Base interactions energy: -391.998 where: short stacking energy: -151.225 Base-Backbone interact. energy: 2.300 local terms energy: -199.564331 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -26.789 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: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -725.475264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.475264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.475264 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -153.224 Base-Backbone interact. energy: 1.900 local terms energy: -207.235316 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -34.675 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: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -746.182163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.182163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.182163 (E_RNA) where: Base-Base interactions energy: -415.922 where: short stacking energy: -161.736 Base-Backbone interact. energy: 1.847 local terms energy: -206.108055 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -45.652 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: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -748.949478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.949478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.949478 (E_RNA) where: Base-Base interactions energy: -418.538 where: short stacking energy: -153.809 Base-Backbone interact. energy: 2.323 local terms energy: -206.734978 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -42.870 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: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -749.173866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.173866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.173866 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -153.794 Base-Backbone interact. energy: 2.308 local terms energy: -209.161195 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -40.233 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: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -745.378234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.378234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.378234 (E_RNA) where: Base-Base interactions energy: -418.333 where: short stacking energy: -150.248 Base-Backbone interact. energy: 3.400 local terms energy: -204.444443 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -35.161 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: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -734.733085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.733085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.733085 (E_RNA) where: Base-Base interactions energy: -408.147 where: short stacking energy: -154.596 Base-Backbone interact. energy: 2.706 local terms energy: -203.292935 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -42.813 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: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -728.516235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.516235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.516235 (E_RNA) where: Base-Base interactions energy: -397.598 where: short stacking energy: -150.957 Base-Backbone interact. energy: 2.030 local terms energy: -206.947587 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -42.963 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: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -729.504517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.504517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.504517 (E_RNA) where: Base-Base interactions energy: -396.141 where: short stacking energy: -155.226 Base-Backbone interact. energy: 0.894 local terms energy: -208.256837 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -42.944 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: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -725.496147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.496147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.496147 (E_RNA) where: Base-Base interactions energy: -393.738 where: short stacking energy: -154.220 Base-Backbone interact. energy: 1.939 local terms energy: -207.697287 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -44.418 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: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -718.618260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.618260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.618260 (E_RNA) where: Base-Base interactions energy: -398.847 where: short stacking energy: -155.056 Base-Backbone interact. energy: 6.032 local terms energy: -199.803785 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -45.298 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: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -724.811654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.811654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.811654 (E_RNA) where: Base-Base interactions energy: -392.628 where: short stacking energy: -152.951 Base-Backbone interact. energy: 2.314 local terms energy: -208.497449 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -44.629 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: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -747.402509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.402509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.202509 (E_RNA) where: Base-Base interactions energy: -412.075 where: short stacking energy: -157.447 Base-Backbone interact. energy: 2.563 local terms energy: -213.690868 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -744.564961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.564961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.564961 (E_RNA) where: Base-Base interactions energy: -418.456 where: short stacking energy: -155.410 Base-Backbone interact. energy: 2.772 local terms energy: -202.880573 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -42.459 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: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -754.581299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.581299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.581299 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -151.829 Base-Backbone interact. energy: 2.324 local terms energy: -206.110324 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -41.821 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: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -744.667886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.667886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.667886 (E_RNA) where: Base-Base interactions energy: -413.231 where: short stacking energy: -151.895 Base-Backbone interact. energy: 1.638 local terms energy: -207.075167 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -34.209 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: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -745.086064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.086064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.086064 (E_RNA) where: Base-Base interactions energy: -421.110 where: short stacking energy: -155.515 Base-Backbone interact. energy: 2.707 local terms energy: -200.683183 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -43.250 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: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -736.715291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.715291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.715291 (E_RNA) where: Base-Base interactions energy: -404.126 where: short stacking energy: -161.627 Base-Backbone interact. energy: 1.464 local terms energy: -208.053721 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -45.865 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: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -732.813344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.813344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.813344 (E_RNA) where: Base-Base interactions energy: -404.533 where: short stacking energy: -149.238 Base-Backbone interact. energy: 5.592 local terms energy: -207.872466 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -42.626 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: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -719.490813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.490813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.490813 (E_RNA) where: Base-Base interactions energy: -390.290 where: short stacking energy: -151.493 Base-Backbone interact. energy: 2.588 local terms energy: -205.788477 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -32.696 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: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -723.064527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.064527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.064527 (E_RNA) where: Base-Base interactions energy: -401.417 where: short stacking energy: -147.429 Base-Backbone interact. energy: 7.535 local terms energy: -203.182598 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -44.467 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: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -717.887492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.887492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.887492 (E_RNA) where: Base-Base interactions energy: -386.587 where: short stacking energy: -148.376 Base-Backbone interact. energy: 0.431 local terms energy: -205.731643 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -43.229 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: 471 Temperature: 0.900000 Total energy: -746.408934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.408934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.408934 (E_RNA) where: Base-Base interactions energy: -413.655 where: short stacking energy: -159.681 Base-Backbone interact. energy: 4.145 local terms energy: -210.898195 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -44.122 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: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -746.495792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.495792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.495792 (E_RNA) where: Base-Base interactions energy: -422.472 where: short stacking energy: -156.366 Base-Backbone interact. energy: 4.203 local terms energy: -202.226943 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -43.345 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: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -735.937136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.937136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.937136 (E_RNA) where: Base-Base interactions energy: -409.925 where: short stacking energy: -154.633 Base-Backbone interact. energy: 7.767 local terms energy: -207.778878 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -33.762 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: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -751.189075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.189075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.189075 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -153.893 Base-Backbone interact. energy: 2.942 local terms energy: -206.949202 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -44.749 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: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -732.651374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.651374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.651374 (E_RNA) where: Base-Base interactions energy: -413.334 where: short stacking energy: -156.420 Base-Backbone interact. energy: 3.681 local terms energy: -196.999028 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -32.354 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: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -725.813670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.813670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.813670 (E_RNA) where: Base-Base interactions energy: -398.535 where: short stacking energy: -153.239 Base-Backbone interact. energy: 4.896 local terms energy: -206.174987 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -43.736 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: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -732.116809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.116809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.116809 (E_RNA) where: Base-Base interactions energy: -408.052 where: short stacking energy: -151.474 Base-Backbone interact. energy: 3.016 local terms energy: -201.081147 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -41.260 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: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -724.635558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.635558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.635558 (E_RNA) where: Base-Base interactions energy: -400.741 where: short stacking energy: -157.125 Base-Backbone interact. energy: 8.056 local terms energy: -205.950735 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -44.288 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: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -726.441373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.441373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.441373 (E_RNA) where: Base-Base interactions energy: -400.999 where: short stacking energy: -164.308 Base-Backbone interact. energy: 2.392 local terms energy: -201.834067 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -46.403 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: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -721.980954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.980954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.980954 (E_RNA) where: Base-Base interactions energy: -408.693 where: short stacking energy: -153.171 Base-Backbone interact. energy: 9.839 local terms energy: -197.127117 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -41.754 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: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -744.947072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.947072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.947072 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -155.204 Base-Backbone interact. energy: 3.864 local terms energy: -202.706390 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -41.286 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: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -749.096440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.096440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.096440 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -162.089 Base-Backbone interact. energy: 3.781 local terms energy: -211.187238 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -43.706 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: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -750.881208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.881208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.881208 (E_RNA) where: Base-Base interactions energy: -421.396 where: short stacking energy: -151.380 Base-Backbone interact. energy: 1.921 local terms energy: -205.406289 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -43.999 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: 472 Temperature: 1.050000 Total energy: -740.222719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.222719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.222719 (E_RNA) where: Base-Base interactions energy: -409.231 where: short stacking energy: -157.447 Base-Backbone interact. energy: 0.033 local terms energy: -205.024386 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -45.516 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: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -747.779760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.779760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.779760 (E_RNA) where: Base-Base interactions energy: -421.571 where: short stacking energy: -156.380 Base-Backbone interact. energy: 2.950 local terms energy: -203.158889 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -44.194 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: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -723.366732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.366732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.166732 (E_RNA) where: Base-Base interactions energy: -398.236 where: short stacking energy: -158.475 Base-Backbone interact. energy: 2.041 local terms energy: -202.970997 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -722.732941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.732941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.732941 (E_RNA) where: Base-Base interactions energy: -400.309 where: short stacking energy: -157.862 Base-Backbone interact. energy: 1.984 local terms energy: -198.408339 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -28.179 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: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -729.139773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.139773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.139773 (E_RNA) where: Base-Base interactions energy: -407.207 where: short stacking energy: -161.786 Base-Backbone interact. energy: 7.427 local terms energy: -203.359666 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -44.184 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: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -725.185643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.185643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.185643 (E_RNA) where: Base-Base interactions energy: -401.560 where: short stacking energy: -147.567 Base-Backbone interact. energy: 0.650 local terms energy: -198.275843 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -29.074 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: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -722.183467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.183467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.183467 (E_RNA) where: Base-Base interactions energy: -395.073 where: short stacking energy: -155.347 Base-Backbone interact. energy: 1.812 local terms energy: -202.922841 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -43.465 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: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -756.586597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.586597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.586597 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -155.891 Base-Backbone interact. energy: 1.498 local terms energy: -212.063064 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -32.721 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -745.960395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.960395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.960395 (E_RNA) where: Base-Base interactions energy: -417.134 where: short stacking energy: -162.584 Base-Backbone interact. energy: 1.897 local terms energy: -204.722710 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -45.459 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: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -748.961500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.961500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.961500 (E_RNA) where: Base-Base interactions energy: -418.933 where: short stacking energy: -166.591 Base-Backbone interact. energy: 2.801 local terms energy: -206.829000 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -45.507 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: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -727.062058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.062058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.062058 (E_RNA) where: Base-Base interactions energy: -396.022 where: short stacking energy: -155.354 Base-Backbone interact. energy: 2.200 local terms energy: -207.240131 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -31.818 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: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -738.998529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.998529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.998529 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -157.646 Base-Backbone interact. energy: 1.333 local terms energy: -203.407835 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -30.943 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: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -731.545783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.545783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.545783 (E_RNA) where: Base-Base interactions energy: -405.843 where: short stacking energy: -157.151 Base-Backbone interact. energy: 3.328 local terms energy: -203.031630 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -32.910 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: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -724.081829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.081829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.081829 (E_RNA) where: Base-Base interactions energy: -403.353 where: short stacking energy: -160.782 Base-Backbone interact. energy: 1.931 local terms energy: -196.659582 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -33.466 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: 473 Temperature: 1.250000 Total energy: -724.612497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.612497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.612497 (E_RNA) where: Base-Base interactions energy: -400.957 where: short stacking energy: -155.257 Base-Backbone interact. energy: 7.778 local terms energy: -205.434480 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -45.187 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: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -716.633946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.633946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.633946 (E_RNA) where: Base-Base interactions energy: -392.376 where: short stacking energy: -148.124 Base-Backbone interact. energy: 1.884 local terms energy: -200.141360 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -39.911 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: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -720.910935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.910935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.910935 (E_RNA) where: Base-Base interactions energy: -395.355 where: short stacking energy: -148.330 Base-Backbone interact. energy: 1.980 local terms energy: -201.535981 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -31.569 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: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -756.644695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.644695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.644695 (E_RNA) where: Base-Base interactions energy: -422.629 where: short stacking energy: -156.292 Base-Backbone interact. energy: 1.518 local terms energy: -209.534309 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -43.750 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: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -744.869426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.869426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.869426 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -158.215 Base-Backbone interact. energy: 3.242 local terms energy: -205.583950 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -45.092 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: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -747.676570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.676570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.676570 (E_RNA) where: Base-Base interactions energy: -422.728 where: short stacking energy: -155.872 Base-Backbone interact. energy: 2.216 local terms energy: -201.164793 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -41.555 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: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -743.912292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.912292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.912292 (E_RNA) where: Base-Base interactions energy: -416.122 where: short stacking energy: -154.099 Base-Backbone interact. energy: 1.798 local terms energy: -203.588696 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -29.620 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: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -728.585404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.585404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.585404 (E_RNA) where: Base-Base interactions energy: -397.872 where: short stacking energy: -151.928 Base-Backbone interact. energy: 1.323 local terms energy: -206.036213 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -32.506 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: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -736.295257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.295257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.295257 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -162.024 Base-Backbone interact. energy: 7.271 local terms energy: -202.127224 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -31.552 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: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -732.521817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.521817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.521817 (E_RNA) where: Base-Base interactions energy: -405.522 where: short stacking energy: -160.130 Base-Backbone interact. energy: 2.812 local terms energy: -203.812390 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -45.981 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: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -723.948922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.948922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748922 (E_RNA) where: Base-Base interactions energy: -390.670 where: short stacking energy: -154.134 Base-Backbone interact. energy: 1.498 local terms energy: -210.576649 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -721.685580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.685580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.685580 (E_RNA) where: Base-Base interactions energy: -392.834 where: short stacking energy: -153.986 Base-Backbone interact. energy: 2.039 local terms energy: -204.891345 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -39.954 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: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -716.983128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.983128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.983128 (E_RNA) where: Base-Base interactions energy: -390.194 where: short stacking energy: -150.255 Base-Backbone interact. energy: 3.449 local terms energy: -204.238659 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -35.376 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: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -754.280222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.280222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.280222 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -156.964 Base-Backbone interact. energy: 2.912 local terms energy: -208.240331 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -34.034 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: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -737.897936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.897936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.897936 (E_RNA) where: Base-Base interactions energy: -409.149 where: short stacking energy: -160.563 Base-Backbone interact. energy: 3.078 local terms energy: -205.827577 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -30.477 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: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -741.460769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.460769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.460769 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -156.773 Base-Backbone interact. energy: 2.564 local terms energy: -209.599443 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -31.971 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: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -732.821817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.821817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.821817 (E_RNA) where: Base-Base interactions energy: -401.385 where: short stacking energy: -159.274 Base-Backbone interact. energy: 2.039 local terms energy: -207.475829 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -32.570 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: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -732.332048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.332048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.332048 (E_RNA) where: Base-Base interactions energy: -399.893 where: short stacking energy: -150.694 Base-Backbone interact. energy: 1.384 local terms energy: -207.823526 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -43.724 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: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -730.005654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.005654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.005654 (E_RNA) where: Base-Base interactions energy: -401.922 where: short stacking energy: -153.425 Base-Backbone interact. energy: 1.913 local terms energy: -203.996585 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -43.091 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: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -733.319531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.319531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.319531 (E_RNA) where: Base-Base interactions energy: -408.546 where: short stacking energy: -157.045 Base-Backbone interact. energy: 0.578 local terms energy: -199.351728 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -45.534 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: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -735.156836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.156836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.156836 (E_RNA) where: Base-Base interactions energy: -403.352 where: short stacking energy: -157.527 Base-Backbone interact. energy: 1.321 local terms energy: -207.125532 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -45.473 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: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -721.617375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.617375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.617375 (E_RNA) where: Base-Base interactions energy: -400.081 where: short stacking energy: -147.762 Base-Backbone interact. energy: 2.158 local terms energy: -197.694698 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -38.953 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: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -719.732121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.732121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.732121 (E_RNA) where: Base-Base interactions energy: -396.823 where: short stacking energy: -154.925 Base-Backbone interact. energy: 2.048 local terms energy: -198.956513 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -32.994 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: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -740.957491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.957491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.957491 (E_RNA) where: Base-Base interactions energy: -411.996 where: short stacking energy: -158.492 Base-Backbone interact. energy: 2.001 local terms energy: -204.962294 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -31.886 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: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -749.021174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.021174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.021174 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -156.723 Base-Backbone interact. energy: 2.208 local terms energy: -207.630374 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -30.459 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: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -745.479491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.479491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.479491 (E_RNA) where: Base-Base interactions energy: -422.720 where: short stacking energy: -153.342 Base-Backbone interact. energy: 6.550 local terms energy: -203.309897 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -43.888 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: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -733.384824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.384824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.384824 (E_RNA) where: Base-Base interactions energy: -404.862 where: short stacking energy: -161.003 Base-Backbone interact. energy: 1.676 local terms energy: -204.198529 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -29.865 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: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -725.226928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.226928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.226928 (E_RNA) where: Base-Base interactions energy: -397.302 where: short stacking energy: -156.321 Base-Backbone interact. energy: 6.151 local terms energy: -208.076084 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -31.600 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: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -724.101271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.101271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.101271 (E_RNA) where: Base-Base interactions energy: -399.720 where: short stacking energy: -153.608 Base-Backbone interact. energy: 1.383 local terms energy: -199.763533 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -41.566 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: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -723.886567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.886567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.886567 (E_RNA) where: Base-Base interactions energy: -397.810 where: short stacking energy: -147.023 Base-Backbone interact. energy: 1.847 local terms energy: -201.923034 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -44.155 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: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -727.863984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.863984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.863984 (E_RNA) where: Base-Base interactions energy: -402.283 where: short stacking energy: -154.145 Base-Backbone interact. energy: 2.447 local terms energy: -202.027694 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -32.477 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: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -718.904033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.904033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.904033 (E_RNA) where: Base-Base interactions energy: -397.645 where: short stacking energy: -150.574 Base-Backbone interact. energy: 2.024 local terms energy: -197.282228 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -41.449 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: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -734.461821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.461821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.461821 (E_RNA) where: Base-Base interactions energy: -402.765 where: short stacking energy: -150.316 Base-Backbone interact. energy: 1.287 local terms energy: -206.983696 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -43.837 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: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -744.879425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.879425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.879425 (E_RNA) where: Base-Base interactions energy: -409.094 where: short stacking energy: -161.761 Base-Backbone interact. energy: 2.338 local terms energy: -212.123622 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -44.475 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: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -747.183616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.183616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.983616 (E_RNA) where: Base-Base interactions energy: -422.005 where: short stacking energy: -155.098 Base-Backbone interact. energy: 2.977 local terms energy: -203.955932 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -746.020356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.020356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.020356 (E_RNA) where: Base-Base interactions energy: -418.594 where: short stacking energy: -162.031 Base-Backbone interact. energy: 2.498 local terms energy: -203.924146 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -44.752 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: 477 Temperature: 1.050000 Total energy: -740.429907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.429907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.429907 (E_RNA) where: Base-Base interactions energy: -411.844 where: short stacking energy: -161.253 Base-Backbone interact. energy: 2.148 local terms energy: -204.733631 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -34.977 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: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -724.991882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.991882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.991882 (E_RNA) where: Base-Base interactions energy: -388.333 where: short stacking energy: -148.505 Base-Backbone interact. energy: 2.891 local terms energy: -213.550505 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -46.565 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: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -731.761088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.761088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.761088 (E_RNA) where: Base-Base interactions energy: -405.992 where: short stacking energy: -159.188 Base-Backbone interact. energy: 1.678 local terms energy: -201.447568 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -41.855 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: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -724.374747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.374747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.374747 (E_RNA) where: Base-Base interactions energy: -406.338 where: short stacking energy: -156.743 Base-Backbone interact. energy: 2.669 local terms energy: -194.706014 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -29.246 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: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -720.527526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.527526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.527526 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -156.730 Base-Backbone interact. energy: 2.785 local terms energy: -199.625399 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -44.590 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: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -715.165362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.165362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.165362 (E_RNA) where: Base-Base interactions energy: -399.756 where: short stacking energy: -152.920 Base-Backbone interact. energy: 9.557 local terms energy: -198.967164 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -40.198 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: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -724.428313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.428313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.428313 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -155.835 Base-Backbone interact. energy: 1.789 local terms energy: -197.326185 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -28.253 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: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -750.434983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.434983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.434983 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -163.225 Base-Backbone interact. energy: 0.454 local terms energy: -209.263161 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -30.006 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: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -752.705794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.705794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.705794 (E_RNA) where: Base-Base interactions energy: -419.335 where: short stacking energy: -158.325 Base-Backbone interact. energy: 1.089 local terms energy: -208.459080 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -42.372 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: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -748.902161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.902161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.702161 (E_RNA) where: Base-Base interactions energy: -420.056 where: short stacking energy: -159.395 Base-Backbone interact. energy: 1.548 local terms energy: -206.194178 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -738.969422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.969422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.969422 (E_RNA) where: Base-Base interactions energy: -413.452 where: short stacking energy: -161.688 Base-Backbone interact. energy: 2.040 local terms energy: -201.557124 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -44.948 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: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -733.222777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.222777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.222777 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -157.358 Base-Backbone interact. energy: 2.414 local terms energy: -207.688730 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -32.499 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: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -731.820154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.820154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.820154 (E_RNA) where: Base-Base interactions energy: -404.627 where: short stacking energy: -161.266 Base-Backbone interact. energy: 7.807 local terms energy: -208.999907 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -33.644 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: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -732.043842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.043842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.043842 (E_RNA) where: Base-Base interactions energy: -407.396 where: short stacking energy: -154.393 Base-Backbone interact. energy: 3.236 local terms energy: -201.883597 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -45.335 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: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -723.388770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.388770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.388770 (E_RNA) where: Base-Base interactions energy: -398.145 where: short stacking energy: -150.555 Base-Backbone interact. energy: 1.998 local terms energy: -201.241207 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -31.064 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: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -719.831710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.831710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.831710 (E_RNA) where: Base-Base interactions energy: -393.601 where: short stacking energy: -153.193 Base-Backbone interact. energy: 2.514 local terms energy: -202.744029 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -30.442 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: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -720.643014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.643014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.643014 (E_RNA) where: Base-Base interactions energy: -390.345 where: short stacking energy: -155.312 Base-Backbone interact. energy: 1.723 local terms energy: -206.020914 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -33.212 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: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -749.194763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.194763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.194763 (E_RNA) where: Base-Base interactions energy: -418.781 where: short stacking energy: -164.395 Base-Backbone interact. energy: 1.497 local terms energy: -205.910521 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -44.978 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: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -750.874948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.874948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.874948 (E_RNA) where: Base-Base interactions energy: -421.059 where: short stacking energy: -158.427 Base-Backbone interact. energy: 2.460 local terms energy: -206.275762 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -44.444 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: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -748.205231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.205231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.205231 (E_RNA) where: Base-Base interactions energy: -413.174 where: short stacking energy: -159.671 Base-Backbone interact. energy: 3.155 local terms energy: -212.186142 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -31.254 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: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -734.042516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.042516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.042516 (E_RNA) where: Base-Base interactions energy: -403.598 where: short stacking energy: -154.390 Base-Backbone interact. energy: 2.240 local terms energy: -206.684368 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -44.653 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: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -726.247464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.247464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.247464 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -157.861 Base-Backbone interact. energy: 3.868 local terms energy: -208.828859 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -45.728 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: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -723.079673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.079673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.079673 (E_RNA) where: Base-Base interactions energy: -393.357 where: short stacking energy: -153.465 Base-Backbone interact. energy: 6.271 local terms energy: -209.994041 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -49.045 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: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -736.714888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.714888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.714888 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -149.519 Base-Backbone interact. energy: 2.243 local terms energy: -207.224662 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -42.103 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: 479 Temperature: 1.250000 Total energy: -723.740707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.740707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.740707 (E_RNA) where: Base-Base interactions energy: -403.072 where: short stacking energy: -156.934 Base-Backbone interact. energy: 1.797 local terms energy: -196.466241 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -43.845 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: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -721.496798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.496798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.496798 (E_RNA) where: Base-Base interactions energy: -398.933 where: short stacking energy: -143.633 Base-Backbone interact. energy: 2.443 local terms energy: -199.006465 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -41.166 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: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -716.259494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.259494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.259494 (E_RNA) where: Base-Base interactions energy: -391.269 where: short stacking energy: -153.011 Base-Backbone interact. energy: 5.202 local terms energy: -204.192822 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -42.116 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: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -752.648310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.648310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.448310 (E_RNA) where: Base-Base interactions energy: -421.147 where: short stacking energy: -157.961 Base-Backbone interact. energy: 2.631 local terms energy: -209.932350 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -751.074801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.074801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.074801 (E_RNA) where: Base-Base interactions energy: -418.807 where: short stacking energy: -152.105 Base-Backbone interact. energy: 1.926 local terms energy: -208.193319 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -35.209 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: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -749.025914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.025914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.025914 (E_RNA) where: Base-Base interactions energy: -419.776 where: short stacking energy: -156.049 Base-Backbone interact. energy: 1.926 local terms energy: -205.176451 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -31.317 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: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -746.484071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.484071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.484071 (E_RNA) where: Base-Base interactions energy: -419.030 where: short stacking energy: -153.359 Base-Backbone interact. energy: 2.341 local terms energy: -203.794290 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -32.337 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: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -744.773737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.773737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.773737 (E_RNA) where: Base-Base interactions energy: -416.883 where: short stacking energy: -158.171 Base-Backbone interact. energy: 5.567 local terms energy: -207.457156 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -45.420 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: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -724.043619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.043619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.843619 (E_RNA) where: Base-Base interactions energy: -401.481 where: short stacking energy: -154.327 Base-Backbone interact. energy: 2.543 local terms energy: -200.906160 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -730.266540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.266540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.266540 (E_RNA) where: Base-Base interactions energy: -403.095 where: short stacking energy: -151.177 Base-Backbone interact. energy: 3.840 local terms energy: -205.011535 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -33.019 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: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -724.059253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.059253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.059253 (E_RNA) where: Base-Base interactions energy: -402.843 where: short stacking energy: -156.482 Base-Backbone interact. energy: 10.335 local terms energy: -205.551144 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -43.646 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: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -723.454107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.454107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.454107 (E_RNA) where: Base-Base interactions energy: -397.048 where: short stacking energy: -151.714 Base-Backbone interact. energy: 3.084 local terms energy: -203.490458 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -29.826 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -723.201937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.201937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.201937 (E_RNA) where: Base-Base interactions energy: -401.630 where: short stacking energy: -148.659 Base-Backbone interact. energy: 2.024 local terms energy: -197.595542 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -41.903 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: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -750.221342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.221342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.221342 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -163.997 Base-Backbone interact. energy: 3.617 local terms energy: -208.926593 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -32.680 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: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -749.702903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.702903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.702903 (E_RNA) where: Base-Base interactions energy: -414.575 where: short stacking energy: -152.571 Base-Backbone interact. energy: 3.398 local terms energy: -212.526363 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -33.481 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: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -749.112322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.112322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.112322 (E_RNA) where: Base-Base interactions energy: -419.761 where: short stacking energy: -157.544 Base-Backbone interact. energy: 1.975 local terms energy: -205.326137 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -32.500 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: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -733.682895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.682895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.682895 (E_RNA) where: Base-Base interactions energy: -407.668 where: short stacking energy: -154.447 Base-Backbone interact. energy: 1.892 local terms energy: -201.907436 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -29.324 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: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -745.983383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.983383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.983383 (E_RNA) where: Base-Base interactions energy: -417.103 where: short stacking energy: -161.275 Base-Backbone interact. energy: 1.895 local terms energy: -204.775770 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -45.009 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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -734.403604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.403604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.403604 (E_RNA) where: Base-Base interactions energy: -414.425 where: short stacking energy: -160.503 Base-Backbone interact. energy: 1.917 local terms energy: -195.895260 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -32.269 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: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -732.970451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.970451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.970451 (E_RNA) where: Base-Base interactions energy: -405.203 where: short stacking energy: -150.706 Base-Backbone interact. energy: 4.709 local terms energy: -206.476243 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -43.051 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: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -733.034941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.034941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.034941 (E_RNA) where: Base-Base interactions energy: -408.516 where: short stacking energy: -156.490 Base-Backbone interact. energy: 4.714 local terms energy: -203.232683 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -30.821 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: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -724.255995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.255995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.255995 (E_RNA) where: Base-Base interactions energy: -399.146 where: short stacking energy: -156.481 Base-Backbone interact. energy: 3.585 local terms energy: -202.694906 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -46.837 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: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -724.028950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.028950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.028950 (E_RNA) where: Base-Base interactions energy: -401.959 where: short stacking energy: -152.012 Base-Backbone interact. energy: 1.307 local terms energy: -197.376509 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -29.291 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: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -750.516365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.516365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.516365 (E_RNA) where: Base-Base interactions energy: -414.445 where: short stacking energy: -160.950 Base-Backbone interact. energy: 1.672 local terms energy: -211.743851 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -45.499 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: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -748.985797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.985797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.985797 (E_RNA) where: Base-Base interactions energy: -420.514 where: short stacking energy: -155.677 Base-Backbone interact. energy: 2.639 local terms energy: -205.110165 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -32.233 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: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -751.010544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.010544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.010544 (E_RNA) where: Base-Base interactions energy: -423.933 where: short stacking energy: -159.648 Base-Backbone interact. energy: 2.467 local terms energy: -203.545279 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -43.276 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: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -733.887452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.887452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.887452 (E_RNA) where: Base-Base interactions energy: -407.798 where: short stacking energy: -154.945 Base-Backbone interact. energy: 3.770 local terms energy: -203.859491 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -32.766 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: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -744.548880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.548880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.548880 (E_RNA) where: Base-Base interactions energy: -422.230 where: short stacking energy: -157.808 Base-Backbone interact. energy: 2.641 local terms energy: -198.960309 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -43.003 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: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -740.507084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.507084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.507084 (E_RNA) where: Base-Base interactions energy: -412.183 where: short stacking energy: -159.041 Base-Backbone interact. energy: 2.544 local terms energy: -204.868657 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -31.125 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: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -736.201526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.201526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.201526 (E_RNA) where: Base-Base interactions energy: -404.332 where: short stacking energy: -155.031 Base-Backbone interact. energy: 3.702 local terms energy: -209.571618 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -45.997 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: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -715.560860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.560860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.560860 (E_RNA) where: Base-Base interactions energy: -396.878 where: short stacking energy: -150.239 Base-Backbone interact. energy: 9.941 local terms energy: -202.623643 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -32.008 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: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -720.847618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.847618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.847618 (E_RNA) where: Base-Base interactions energy: -394.880 where: short stacking energy: -155.257 Base-Backbone interact. energy: 4.498 local terms energy: -204.465443 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -45.140 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: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -714.344805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.344805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.344805 (E_RNA) where: Base-Base interactions energy: -388.893 where: short stacking energy: -147.676 Base-Backbone interact. energy: 2.359 local terms energy: -201.810721 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -32.827 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: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -751.293572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.293572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.293572 (E_RNA) where: Base-Base interactions energy: -425.397 where: short stacking energy: -161.253 Base-Backbone interact. energy: 1.938 local terms energy: -201.835381 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -45.782 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: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -749.613615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.613615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.613615 (E_RNA) where: Base-Base interactions energy: -416.189 where: short stacking energy: -153.226 Base-Backbone interact. energy: 4.140 local terms energy: -211.564074 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -44.641 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: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -735.779356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.779356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.779356 (E_RNA) where: Base-Base interactions energy: -415.295 where: short stacking energy: -155.452 Base-Backbone interact. energy: 7.628 local terms energy: -202.111841 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -32.032 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: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -749.669103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.669103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.669103 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -157.022 Base-Backbone interact. energy: 1.789 local terms energy: -204.270871 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -31.708 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: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -735.020948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.020948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.020948 (E_RNA) where: Base-Base interactions energy: -410.995 where: short stacking energy: -155.096 Base-Backbone interact. energy: 2.885 local terms energy: -200.910414 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -28.932 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: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -725.497952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.497952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.497952 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -149.296 Base-Backbone interact. energy: 8.165 local terms energy: -206.053678 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -31.755 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: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -744.690898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.690898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.690898 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -162.928 Base-Backbone interact. energy: 1.933 local terms energy: -205.604025 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -44.133 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: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -733.641105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.641105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.641105 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -156.725 Base-Backbone interact. energy: 1.068 local terms energy: -206.045914 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -45.286 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: 483 Temperature: 1.300000 Total energy: -723.009648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.009648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.009648 (E_RNA) where: Base-Base interactions energy: -398.961 where: short stacking energy: -152.866 Base-Backbone interact. energy: 5.722 local terms energy: -203.771477 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -40.826 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: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -720.260600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.260600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.260600 (E_RNA) where: Base-Base interactions energy: -387.283 where: short stacking energy: -147.884 Base-Backbone interact. energy: -0.531 local terms energy: -206.447077 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -33.548 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: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -754.373234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.373234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.373234 (E_RNA) where: Base-Base interactions energy: -419.433 where: short stacking energy: -156.718 Base-Backbone interact. energy: 1.820 local terms energy: -210.760382 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -40.720 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: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -741.875043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.875043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.875043 (E_RNA) where: Base-Base interactions energy: -404.170 where: short stacking energy: -153.592 Base-Backbone interact. energy: 1.498 local terms energy: -213.203003 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -34.577 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: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -744.415778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.415778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.415778 (E_RNA) where: Base-Base interactions energy: -415.132 where: short stacking energy: -155.106 Base-Backbone interact. energy: 1.990 local terms energy: -205.273523 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -42.331 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: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -735.282978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.282978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.282978 (E_RNA) where: Base-Base interactions energy: -399.606 where: short stacking energy: -156.835 Base-Backbone interact. energy: 2.799 local terms energy: -212.475972 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -34.600 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: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -739.578077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.578077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.578077 (E_RNA) where: Base-Base interactions energy: -413.544 where: short stacking energy: -154.323 Base-Backbone interact. energy: 2.411 local terms energy: -202.444202 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -29.785 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: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -728.135747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.135747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.135747 (E_RNA) where: Base-Base interactions energy: -402.775 where: short stacking energy: -151.893 Base-Backbone interact. energy: 7.611 local terms energy: -206.971858 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -43.309 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: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -728.559698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.559698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.559698 (E_RNA) where: Base-Base interactions energy: -405.817 where: short stacking energy: -151.089 Base-Backbone interact. energy: 4.331 local terms energy: -201.073998 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -30.151 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: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -732.820856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.820856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.820856 (E_RNA) where: Base-Base interactions energy: -401.078 where: short stacking energy: -149.345 Base-Backbone interact. energy: 2.867 local terms energy: -208.610004 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -41.875 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: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -719.090632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.090632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.090632 (E_RNA) where: Base-Base interactions energy: -397.335 where: short stacking energy: -147.997 Base-Backbone interact. energy: 7.767 local terms energy: -203.522607 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -32.861 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: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -730.795647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.795647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.795647 (E_RNA) where: Base-Base interactions energy: -400.608 where: short stacking energy: -153.899 Base-Backbone interact. energy: 2.171 local terms energy: -206.358951 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -753.335453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.335453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.335453 (E_RNA) where: Base-Base interactions energy: -419.015 where: short stacking energy: -154.441 Base-Backbone interact. energy: 1.712 local terms energy: -210.033310 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -32.834 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: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -754.864058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.864058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.664058 (E_RNA) where: Base-Base interactions energy: -422.872 where: short stacking energy: -159.299 Base-Backbone interact. energy: 3.606 local terms energy: -211.398640 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -738.224260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.224260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.224260 (E_RNA) where: Base-Base interactions energy: -410.539 where: short stacking energy: -159.149 Base-Backbone interact. energy: 4.897 local terms energy: -206.582353 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -30.338 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: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -733.635205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.635205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.635205 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -155.448 Base-Backbone interact. energy: 2.679 local terms energy: -211.643639 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -45.846 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: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -730.525149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.525149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.525149 (E_RNA) where: Base-Base interactions energy: -401.766 where: short stacking energy: -152.328 Base-Backbone interact. energy: 2.706 local terms energy: -205.465575 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -41.080 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: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -731.749285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.749285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.749285 (E_RNA) where: Base-Base interactions energy: -401.122 where: short stacking energy: -156.170 Base-Backbone interact. energy: 0.128 local terms energy: -204.755960 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -34.921 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: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -718.650607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.650607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.650607 (E_RNA) where: Base-Base interactions energy: -388.400 where: short stacking energy: -150.031 Base-Backbone interact. energy: 2.835 local terms energy: -207.085498 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -45.705 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: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -737.927196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.927196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.927196 (E_RNA) where: Base-Base interactions energy: -411.382 where: short stacking energy: -147.274 Base-Backbone interact. energy: 1.954 local terms energy: -202.499338 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -38.842 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: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -725.356188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.356188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.356188 (E_RNA) where: Base-Base interactions energy: -400.542 where: short stacking energy: -156.207 Base-Backbone interact. energy: 1.609 local terms energy: -200.422941 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -42.709 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: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -716.385716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.385716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.385716 (E_RNA) where: Base-Base interactions energy: -388.463 where: short stacking energy: -148.119 Base-Backbone interact. energy: 2.130 local terms energy: -204.053149 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -32.399 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: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -744.957802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.957802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.957802 (E_RNA) where: Base-Base interactions energy: -415.533 where: short stacking energy: -152.663 Base-Backbone interact. energy: 4.133 local terms energy: -207.558047 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -32.424 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: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -758.554245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.554245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.554245 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -159.792 Base-Backbone interact. energy: 2.876 local terms energy: -211.380543 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -44.155 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: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -732.208116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.208116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.208116 (E_RNA) where: Base-Base interactions energy: -407.245 where: short stacking energy: -156.781 Base-Backbone interact. energy: 4.655 local terms energy: -203.617953 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -45.673 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: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -733.252954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.252954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.252954 (E_RNA) where: Base-Base interactions energy: -402.901 where: short stacking energy: -152.043 Base-Backbone interact. energy: 2.433 local terms energy: -206.785554 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -33.355 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: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -726.731774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.731774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.731774 (E_RNA) where: Base-Base interactions energy: -396.809 where: short stacking energy: -157.083 Base-Backbone interact. energy: 2.012 local terms energy: -205.935035 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -41.086 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: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -738.391136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.391136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.391136 (E_RNA) where: Base-Base interactions energy: -408.852 where: short stacking energy: -158.372 Base-Backbone interact. energy: 5.752 local terms energy: -209.291428 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -31.418 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: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -726.274575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.274575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.274575 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -153.636 Base-Backbone interact. energy: 0.972 local terms energy: -199.504478 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -29.728 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: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -721.372328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.372328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.172328 (E_RNA) where: Base-Base interactions energy: -389.566 where: short stacking energy: -150.595 Base-Backbone interact. energy: 3.191 local terms energy: -210.797420 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -727.743376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.743376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.543376 (E_RNA) where: Base-Base interactions energy: -401.236 where: short stacking energy: -152.630 Base-Backbone interact. energy: 2.035 local terms energy: -204.342463 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -716.275079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.275079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.275079 (E_RNA) where: Base-Base interactions energy: -390.822 where: short stacking energy: -146.776 Base-Backbone interact. energy: 7.953 local terms energy: -207.405393 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -43.646 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: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -748.714572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.714572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.714572 (E_RNA) where: Base-Base interactions energy: -421.559 where: short stacking energy: -155.705 Base-Backbone interact. energy: 1.893 local terms energy: -203.048664 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -32.239 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: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -747.120085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.120085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.120085 (E_RNA) where: Base-Base interactions energy: -412.355 where: short stacking energy: -155.598 Base-Backbone interact. energy: 1.594 local terms energy: -210.358682 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -45.612 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: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -732.727069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.727069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.727069 (E_RNA) where: Base-Base interactions energy: -402.105 where: short stacking energy: -154.220 Base-Backbone interact. energy: 1.407 local terms energy: -206.029247 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -44.841 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: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -734.269860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.269860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.269860 (E_RNA) where: Base-Base interactions energy: -398.790 where: short stacking energy: -160.838 Base-Backbone interact. energy: 2.837 local terms energy: -212.317332 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -45.529 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: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -742.539160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.539160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.339160 (E_RNA) where: Base-Base interactions energy: -412.359 where: short stacking energy: -151.837 Base-Backbone interact. energy: 1.716 local terms energy: -207.696037 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -33.721 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: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -730.412361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.412361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.412361 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -149.436 Base-Backbone interact. energy: 3.640 local terms energy: -199.137639 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -32.669 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: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -725.889380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.889380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.889380 (E_RNA) where: Base-Base interactions energy: -407.821 where: short stacking energy: -154.884 Base-Backbone interact. energy: 7.845 local terms energy: -199.912894 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -27.506 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: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -723.486799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.486799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.486799 (E_RNA) where: Base-Base interactions energy: -395.166 where: short stacking energy: -146.883 Base-Backbone interact. energy: 1.423 local terms energy: -203.743792 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -41.594 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: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -726.907864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.907864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.907864 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -153.565 Base-Backbone interact. energy: 1.854 local terms energy: -207.485365 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -34.387 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: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -719.025959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.025959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025959 (E_RNA) where: Base-Base interactions energy: -391.615 where: short stacking energy: -148.548 Base-Backbone interact. energy: 2.356 local terms energy: -203.767007 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -32.727 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: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -755.353635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.353635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.353635 (E_RNA) where: Base-Base interactions energy: -422.571 where: short stacking energy: -157.944 Base-Backbone interact. energy: 2.097 local terms energy: -208.879867 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -46.248 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: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -751.302187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.302187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.302187 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -156.694 Base-Backbone interact. energy: 2.069 local terms energy: -207.163992 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -34.704 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: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -736.796381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.796381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.796381 (E_RNA) where: Base-Base interactions energy: -400.273 where: short stacking energy: -158.781 Base-Backbone interact. energy: 2.787 local terms energy: -213.310024 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -33.022 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: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -736.074931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.074931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.074931 (E_RNA) where: Base-Base interactions energy: -403.744 where: short stacking energy: -156.261 Base-Backbone interact. energy: 2.190 local terms energy: -208.521222 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -33.501 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: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -730.686824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.686824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.686824 (E_RNA) where: Base-Base interactions energy: -401.616 where: short stacking energy: -157.015 Base-Backbone interact. energy: 1.538 local terms energy: -204.609149 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -32.180 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: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -736.283537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.283537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.283537 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -155.999 Base-Backbone interact. energy: 0.347 local terms energy: -201.237391 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -42.533 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: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -730.252223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.252223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.252223 (E_RNA) where: Base-Base interactions energy: -401.862 where: short stacking energy: -154.980 Base-Backbone interact. energy: 3.981 local terms energy: -206.371364 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -33.450 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: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -729.337475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.337475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.337475 (E_RNA) where: Base-Base interactions energy: -404.105 where: short stacking energy: -154.467 Base-Backbone interact. energy: 7.279 local terms energy: -206.511704 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -45.804 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: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -720.624378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.624378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.624378 (E_RNA) where: Base-Base interactions energy: -398.217 where: short stacking energy: -153.989 Base-Backbone interact. energy: 2.578 local terms energy: -198.985149 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -43.247 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: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -718.084693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.084693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.084693 (E_RNA) where: Base-Base interactions energy: -389.643 where: short stacking energy: -150.442 Base-Backbone interact. energy: 3.108 local terms energy: -205.549998 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -30.540 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: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -760.317972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.317972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.317972 (E_RNA) where: Base-Base interactions energy: -426.891 where: short stacking energy: -159.727 Base-Backbone interact. energy: 1.896 local terms energy: -209.323106 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -33.192 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: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -748.391637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.391637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.391637 (E_RNA) where: Base-Base interactions energy: -417.839 where: short stacking energy: -151.171 Base-Backbone interact. energy: 2.059 local terms energy: -206.611619 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -32.115 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: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -738.636399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.636399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.636399 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -156.986 Base-Backbone interact. energy: 3.542 local terms energy: -200.503333 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -40.244 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: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -745.292474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.292474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.092474 (E_RNA) where: Base-Base interactions energy: -413.405 where: short stacking energy: -151.352 Base-Backbone interact. energy: 1.633 local terms energy: -209.320370 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -33.469 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: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -732.148047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.148047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.148047 (E_RNA) where: Base-Base interactions energy: -403.594 where: short stacking energy: -157.019 Base-Backbone interact. energy: 1.945 local terms energy: -204.499480 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -45.735 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: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -738.595462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.595462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.595462 (E_RNA) where: Base-Base interactions energy: -411.709 where: short stacking energy: -158.504 Base-Backbone interact. energy: 1.996 local terms energy: -202.882000 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -42.281 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: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -737.957415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.957415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.957415 (E_RNA) where: Base-Base interactions energy: -410.798 where: short stacking energy: -158.510 Base-Backbone interact. energy: 4.216 local terms energy: -205.375400 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -31.601 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: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -717.067688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.067688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.067688 (E_RNA) where: Base-Base interactions energy: -392.374 where: short stacking energy: -151.885 Base-Backbone interact. energy: 8.041 local terms energy: -206.735350 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -32.767 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: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -714.918406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.918406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.918406 (E_RNA) where: Base-Base interactions energy: -392.527 where: short stacking energy: -147.912 Base-Backbone interact. energy: 7.567 local terms energy: -203.957536 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -41.361 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: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -713.539141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.539141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.339141 (E_RNA) where: Base-Base interactions energy: -386.195 where: short stacking energy: -149.597 Base-Backbone interact. energy: 0.417 local terms energy: -203.561550 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -749.738220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.738220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.738220 (E_RNA) where: Base-Base interactions energy: -417.613 where: short stacking energy: -154.867 Base-Backbone interact. energy: 1.719 local terms energy: -207.844243 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -40.719 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: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -750.412958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.412958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.412958 (E_RNA) where: Base-Base interactions energy: -416.787 where: short stacking energy: -156.807 Base-Backbone interact. energy: 2.277 local terms energy: -209.902912 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -45.303 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: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -746.277074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.277074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.277074 (E_RNA) where: Base-Base interactions energy: -416.030 where: short stacking energy: -152.722 Base-Backbone interact. energy: 1.824 local terms energy: -206.071791 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -32.230 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: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -741.041832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.041832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.041832 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -159.697 Base-Backbone interact. energy: 0.756 local terms energy: -205.283066 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -44.316 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: 490 Temperature: 1.100000 Total energy: -733.073702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.073702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.073702 (E_RNA) where: Base-Base interactions energy: -409.054 where: short stacking energy: -149.778 Base-Backbone interact. energy: 1.498 local terms energy: -199.517249 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -41.320 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: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -736.077432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.077432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.077432 (E_RNA) where: Base-Base interactions energy: -402.810 where: short stacking energy: -151.579 Base-Backbone interact. energy: 1.422 local terms energy: -208.690126 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -31.942 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: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -719.697181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.697181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.697181 (E_RNA) where: Base-Base interactions energy: -402.978 where: short stacking energy: -156.913 Base-Backbone interact. energy: 8.079 local terms energy: -198.798120 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -42.427 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: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -727.137436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.137436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.137436 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -150.479 Base-Backbone interact. energy: 7.855 local terms energy: -200.994947 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -41.904 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: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -719.718828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.718828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.718828 (E_RNA) where: Base-Base interactions energy: -388.572 where: short stacking energy: -147.728 Base-Backbone interact. energy: 1.862 local terms energy: -207.008880 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -41.392 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: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -720.580684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.580684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.580684 (E_RNA) where: Base-Base interactions energy: -401.594 where: short stacking energy: -156.512 Base-Backbone interact. energy: 3.329 local terms energy: -196.315105 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -30.907 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: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -752.097599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.097599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.097599 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -156.966 Base-Backbone interact. energy: 3.133 local terms energy: -208.932320 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -43.945 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: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -735.492135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.492135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.492135 (E_RNA) where: Base-Base interactions energy: -402.321 where: short stacking energy: -157.777 Base-Backbone interact. energy: 1.974 local terms energy: -209.145144 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -43.675 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: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -746.007176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.007176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.007176 (E_RNA) where: Base-Base interactions energy: -418.263 where: short stacking energy: -157.333 Base-Backbone interact. energy: 2.824 local terms energy: -204.568313 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -34.186 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: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -732.704685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.704685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.704685 (E_RNA) where: Base-Base interactions energy: -408.067 where: short stacking energy: -161.528 Base-Backbone interact. energy: 8.132 local terms energy: -206.769000 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -44.313 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: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -726.300516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.300516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.300516 (E_RNA) where: Base-Base interactions energy: -398.040 where: short stacking energy: -154.516 Base-Backbone interact. energy: 1.847 local terms energy: -204.107250 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -42.523 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: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -726.771456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.771456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.771456 (E_RNA) where: Base-Base interactions energy: -401.928 where: short stacking energy: -161.780 Base-Backbone interact. energy: 3.811 local terms energy: -202.654560 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -30.733 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: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -730.411232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.411232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.411232 (E_RNA) where: Base-Base interactions energy: -404.003 where: short stacking energy: -155.888 Base-Backbone interact. energy: 2.397 local terms energy: -202.806099 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -40.973 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: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -727.202821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.202821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.202821 (E_RNA) where: Base-Base interactions energy: -406.594 where: short stacking energy: -154.715 Base-Backbone interact. energy: 2.411 local terms energy: -197.019911 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -40.615 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: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -717.684698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.684698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.684698 (E_RNA) where: Base-Base interactions energy: -394.112 where: short stacking energy: -145.503 Base-Backbone interact. energy: 5.472 local terms energy: -203.043934 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -40.182 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: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -719.522945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.522945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.522945 (E_RNA) where: Base-Base interactions energy: -401.240 where: short stacking energy: -152.895 Base-Backbone interact. energy: 10.321 local terms energy: -202.603645 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -44.142 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: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -740.274946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.274946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.274946 (E_RNA) where: Base-Base interactions energy: -413.131 where: short stacking energy: -158.649 Base-Backbone interact. energy: 2.394 local terms energy: -203.537503 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -32.435 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: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -750.573010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.573010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.573010 (E_RNA) where: Base-Base interactions energy: -422.306 where: short stacking energy: -156.567 Base-Backbone interact. energy: 1.700 local terms energy: -203.967451 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -33.484 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: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -746.558479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.558479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.558479 (E_RNA) where: Base-Base interactions energy: -415.960 where: short stacking energy: -151.867 Base-Backbone interact. energy: 3.528 local terms energy: -208.126818 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -42.063 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: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -740.185199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.185199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.185199 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -159.591 Base-Backbone interact. energy: 1.352 local terms energy: -205.862600 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -33.750 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: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -729.831286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.831286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.831286 (E_RNA) where: Base-Base interactions energy: -399.572 where: short stacking energy: -153.991 Base-Backbone interact. energy: 2.637 local terms energy: -206.895638 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -32.010 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: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -732.542547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.542547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.542547 (E_RNA) where: Base-Base interactions energy: -405.146 where: short stacking energy: -150.236 Base-Backbone interact. energy: 1.647 local terms energy: -203.042901 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -30.535 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: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -725.691187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.691187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.691187 (E_RNA) where: Base-Base interactions energy: -398.350 where: short stacking energy: -156.359 Base-Backbone interact. energy: 2.492 local terms energy: -203.833099 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -42.009 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: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -724.424192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.424192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.424192 (E_RNA) where: Base-Base interactions energy: -396.260 where: short stacking energy: -149.884 Base-Backbone interact. energy: 1.910 local terms energy: -204.074138 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -39.685 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: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -716.418761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.418761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.418761 (E_RNA) where: Base-Base interactions energy: -393.076 where: short stacking energy: -150.368 Base-Backbone interact. energy: 2.026 local terms energy: -199.368754 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -30.008 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: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -708.549194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.549194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.549194 (E_RNA) where: Base-Base interactions energy: -393.506 where: short stacking energy: -143.817 Base-Backbone interact. energy: 6.990 local terms energy: -196.033857 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -40.225 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: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -741.890766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.890766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.890766 (E_RNA) where: Base-Base interactions energy: -410.887 where: short stacking energy: -159.549 Base-Backbone interact. energy: 1.594 local terms energy: -206.597810 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -32.166 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: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -743.798174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.798174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.798174 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -164.027 Base-Backbone interact. energy: 1.808 local terms energy: -206.442005 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -43.876 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: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -734.663687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.663687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.663687 (E_RNA) where: Base-Base interactions energy: -401.535 where: short stacking energy: -156.464 Base-Backbone interact. energy: 1.580 local terms energy: -208.708429 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -33.153 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: 493 Temperature: 1.050000 Total energy: -729.522405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.522405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.522405 (E_RNA) where: Base-Base interactions energy: -398.509 where: short stacking energy: -158.663 Base-Backbone interact. energy: 2.788 local terms energy: -207.800683 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -43.577 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: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -729.854499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.854499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.854499 (E_RNA) where: Base-Base interactions energy: -404.641 where: short stacking energy: -153.018 Base-Backbone interact. energy: 2.042 local terms energy: -201.255793 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -31.033 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: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -734.199894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.199894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.199894 (E_RNA) where: Base-Base interactions energy: -403.890 where: short stacking energy: -158.325 Base-Backbone interact. energy: 3.585 local terms energy: -207.895381 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -45.816 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: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -718.196564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.196564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.196564 (E_RNA) where: Base-Base interactions energy: -396.486 where: short stacking energy: -154.183 Base-Backbone interact. energy: 3.612 local terms energy: -199.323397 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -43.050 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: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -720.120019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.120019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.120019 (E_RNA) where: Base-Base interactions energy: -395.807 where: short stacking energy: -154.122 Base-Backbone interact. energy: 2.240 local terms energy: -200.553417 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -30.162 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: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -716.156213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.156213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.156213 (E_RNA) where: Base-Base interactions energy: -395.421 where: short stacking energy: -145.648 Base-Backbone interact. energy: 7.622 local terms energy: -202.357105 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -39.935 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: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -710.103881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.103881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.103881 (E_RNA) where: Base-Base interactions energy: -388.000 where: short stacking energy: -146.958 Base-Backbone interact. energy: 2.403 local terms energy: -198.507526 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -28.569 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: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -743.060099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.060099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.060099 (E_RNA) where: Base-Base interactions energy: -402.251 where: short stacking energy: -162.787 Base-Backbone interact. energy: 0.509 local terms energy: -215.318374 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -46.508 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: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -749.152935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.152935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.152935 (E_RNA) where: Base-Base interactions energy: -418.371 where: short stacking energy: -160.468 Base-Backbone interact. energy: 2.769 local terms energy: -207.550982 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -44.518 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: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -738.494569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.494569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.494569 (E_RNA) where: Base-Base interactions energy: -416.743 where: short stacking energy: -152.396 Base-Backbone interact. energy: 2.077 local terms energy: -197.829184 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -40.677 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: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -730.676594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.676594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.676594 (E_RNA) where: Base-Base interactions energy: -404.712 where: short stacking energy: -155.767 Base-Backbone interact. energy: 2.245 local terms energy: -202.210255 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -43.433 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: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -736.853965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.853965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.853965 (E_RNA) where: Base-Base interactions energy: -407.047 where: short stacking energy: -156.177 Base-Backbone interact. energy: 2.030 local terms energy: -205.836284 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -31.615 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: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -728.859731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.859731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.859731 (E_RNA) where: Base-Base interactions energy: -403.709 where: short stacking energy: -159.153 Base-Backbone interact. energy: 2.005 local terms energy: -201.155720 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -42.113 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: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -729.993090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.993090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.993090 (E_RNA) where: Base-Base interactions energy: -402.566 where: short stacking energy: -155.779 Base-Backbone interact. energy: 2.354 local terms energy: -203.780162 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -31.582 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: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -717.162903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.162903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.162903 (E_RNA) where: Base-Base interactions energy: -387.642 where: short stacking energy: -154.211 Base-Backbone interact. energy: 1.925 local terms energy: -205.446497 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -41.474 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: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -720.522637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.522637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.522637 (E_RNA) where: Base-Base interactions energy: -397.134 where: short stacking energy: -143.120 Base-Backbone interact. energy: 7.004 local terms energy: -204.391683 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -41.140 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: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -714.958962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.958962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.958962 (E_RNA) where: Base-Base interactions energy: -399.600 where: short stacking energy: -154.874 Base-Backbone interact. energy: 7.068 local terms energy: -196.426839 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -40.352 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: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -739.723806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.723806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.723806 (E_RNA) where: Base-Base interactions energy: -413.474 where: short stacking energy: -160.446 Base-Backbone interact. energy: 2.574 local terms energy: -202.823527 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -43.816 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: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -745.691859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.691859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.691859 (E_RNA) where: Base-Base interactions energy: -413.981 where: short stacking energy: -158.842 Base-Backbone interact. energy: 2.565 local terms energy: -208.275262 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -45.576 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: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -738.886752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.886752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.686752 (E_RNA) where: Base-Base interactions energy: -414.150 where: short stacking energy: -155.462 Base-Backbone interact. energy: 3.058 local terms energy: -203.595306 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -741.965540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.965540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.965540 (E_RNA) where: Base-Base interactions energy: -412.082 where: short stacking energy: -160.821 Base-Backbone interact. energy: 2.894 local terms energy: -206.777767 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -44.184 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: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -731.692278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.692278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.692278 (E_RNA) where: Base-Base interactions energy: -403.733 where: short stacking energy: -160.105 Base-Backbone interact. energy: 7.107 local terms energy: -209.066023 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -31.097 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: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -724.637005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.637005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.637005 (E_RNA) where: Base-Base interactions energy: -400.069 where: short stacking energy: -155.965 Base-Backbone interact. energy: 7.843 local terms energy: -206.410833 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -34.140 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: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -728.284783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.284783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.284783 (E_RNA) where: Base-Base interactions energy: -404.688 where: short stacking energy: -155.705 Base-Backbone interact. energy: 3.082 local terms energy: -200.678367 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -28.963 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: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -738.621394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.621394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.621394 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -154.365 Base-Backbone interact. energy: 8.397 local terms energy: -207.912821 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -34.009 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: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -693.288401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.288401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.288401 (E_RNA) where: Base-Base interactions energy: -388.119 where: short stacking energy: -149.487 Base-Backbone interact. energy: 3.118 local terms energy: -182.287330 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -39.897 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: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -716.104499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.104499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.104499 (E_RNA) where: Base-Base interactions energy: -398.251 where: short stacking energy: -148.673 Base-Backbone interact. energy: 7.614 local terms energy: -199.467238 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -31.116 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: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -743.731360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.731360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.731360 (E_RNA) where: Base-Base interactions energy: -411.362 where: short stacking energy: -164.423 Base-Backbone interact. energy: 3.081 local terms energy: -209.451089 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -45.591 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: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -747.245433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.245433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.245433 (E_RNA) where: Base-Base interactions energy: -411.861 where: short stacking energy: -158.954 Base-Backbone interact. energy: 2.591 local terms energy: -211.975057 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -46.026 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: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -740.371458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.371458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.371458 (E_RNA) where: Base-Base interactions energy: -415.790 where: short stacking energy: -154.685 Base-Backbone interact. energy: 1.618 local terms energy: -200.199784 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -33.032 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: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -725.521231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.521231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.521231 (E_RNA) where: Base-Base interactions energy: -392.841 where: short stacking energy: -154.420 Base-Backbone interact. energy: 2.634 local terms energy: -209.314201 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -43.813 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: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -733.099238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.099238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.899238 (E_RNA) where: Base-Base interactions energy: -409.768 where: short stacking energy: -153.157 Base-Backbone interact. energy: 8.292 local terms energy: -207.423329 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -734.876602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.876602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.876602 (E_RNA) where: Base-Base interactions energy: -402.803 where: short stacking energy: -152.665 Base-Backbone interact. energy: 3.583 local terms energy: -209.656094 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -34.681 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: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -723.907897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.907897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.907897 (E_RNA) where: Base-Base interactions energy: -401.127 where: short stacking energy: -157.260 Base-Backbone interact. energy: 1.780 local terms energy: -198.560693 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -41.861 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: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -720.813955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.813955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.813955 (E_RNA) where: Base-Base interactions energy: -390.925 where: short stacking energy: -152.921 Base-Backbone interact. energy: 1.882 local terms energy: -205.770977 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -33.143 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: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -726.999689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.999689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.999689 (E_RNA) where: Base-Base interactions energy: -400.256 where: short stacking energy: -153.316 Base-Backbone interact. energy: 1.859 local terms energy: -202.603020 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -42.642 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: 496 Temperature: 1.350000 Total energy: -682.708814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.708814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.508814 (E_RNA) where: Base-Base interactions energy: -374.564 where: short stacking energy: -137.844 Base-Backbone interact. energy: 2.016 local terms energy: -185.961503 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -745.502301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.502301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.502301 (E_RNA) where: Base-Base interactions energy: -411.537 where: short stacking energy: -159.832 Base-Backbone interact. energy: 1.642 local terms energy: -209.607587 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -44.751 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: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -751.042907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.042907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.042907 (E_RNA) where: Base-Base interactions energy: -426.214 where: short stacking energy: -160.958 Base-Backbone interact. energy: 2.555 local terms energy: -201.384671 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -43.222 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: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -741.251677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.251677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.251677 (E_RNA) where: Base-Base interactions energy: -408.459 where: short stacking energy: -146.695 Base-Backbone interact. energy: 1.788 local terms energy: -208.581116 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -43.816 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: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -734.842986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.842986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.842986 (E_RNA) where: Base-Base interactions energy: -402.576 where: short stacking energy: -156.469 Base-Backbone interact. energy: 4.242 local terms energy: -210.509283 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -33.741 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: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -730.592709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.592709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.592709 (E_RNA) where: Base-Base interactions energy: -402.661 where: short stacking energy: -151.110 Base-Backbone interact. energy: 1.779 local terms energy: -203.710711 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -31.279 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: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -730.196695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.196695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.196695 (E_RNA) where: Base-Base interactions energy: -402.270 where: short stacking energy: -150.290 Base-Backbone interact. energy: 7.632 local terms energy: -209.558877 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -43.560 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: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -729.316675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.316675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.316675 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -148.066 Base-Backbone interact. energy: 6.027 local terms energy: -203.867378 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -35.280 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: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -726.492358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.492358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.492358 (E_RNA) where: Base-Base interactions energy: -400.885 where: short stacking energy: -148.535 Base-Backbone interact. energy: 2.086 local terms energy: -201.693686 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -30.631 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: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -719.171167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.171167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.171167 (E_RNA) where: Base-Base interactions energy: -390.874 where: short stacking energy: -148.783 Base-Backbone interact. energy: 3.191 local terms energy: -205.488375 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -44.688 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: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -714.148407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.148407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.148407 (E_RNA) where: Base-Base interactions energy: -391.753 where: short stacking energy: -153.566 Base-Backbone interact. energy: 1.785 local terms energy: -198.180795 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -28.875 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: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -755.372402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.372402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.372402 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -158.894 Base-Backbone interact. energy: 2.456 local terms energy: -210.014874 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -738.520126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.520126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.520126 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -160.094 Base-Backbone interact. energy: 4.072 local terms energy: -208.126275 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -33.401 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: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -742.916312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.916312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.916312 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -156.545 Base-Backbone interact. energy: 2.701 local terms energy: -206.876444 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -33.821 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: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -745.408555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.408555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.408555 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -158.012 Base-Backbone interact. energy: 2.002 local terms energy: -208.057681 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -31.006 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: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -741.200452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.200452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.200452 (E_RNA) where: Base-Base interactions energy: -406.894 where: short stacking energy: -155.757 Base-Backbone interact. energy: 2.729 local terms energy: -211.034929 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -36.030 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: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -738.202874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.202874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.202874 (E_RNA) where: Base-Base interactions energy: -414.977 where: short stacking energy: -156.014 Base-Backbone interact. energy: 5.117 local terms energy: -202.342707 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -44.236 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: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -722.548994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.548994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.548994 (E_RNA) where: Base-Base interactions energy: -389.239 where: short stacking energy: -152.828 Base-Backbone interact. energy: 1.334 local terms energy: -208.644311 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -32.203 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: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -734.824869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.824869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.824869 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -154.862 Base-Backbone interact. energy: 2.773 local terms energy: -200.462020 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -41.976 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: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -716.860813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.860813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.860813 (E_RNA) where: Base-Base interactions energy: -398.776 where: short stacking energy: -145.051 Base-Backbone interact. energy: 3.287 local terms energy: -195.371808 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -42.348 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: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -722.656113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.656113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.656113 (E_RNA) where: Base-Base interactions energy: -400.731 where: short stacking energy: -147.147 Base-Backbone interact. energy: 9.965 local terms energy: -205.890172 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -43.068 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: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -749.653471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.653471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.653471 (E_RNA) where: Base-Base interactions energy: -418.984 where: short stacking energy: -154.027 Base-Backbone interact. energy: 2.326 local terms energy: -206.995413 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -43.183 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: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -739.211146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.211146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.211146 (E_RNA) where: Base-Base interactions energy: -409.853 where: short stacking energy: -163.228 Base-Backbone interact. energy: 2.146 local terms energy: -205.504557 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -32.850 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: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -738.218503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.218503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.218503 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -154.707 Base-Backbone interact. energy: 3.124 local terms energy: -206.080638 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -45.253 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: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -737.381598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.381598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.381598 (E_RNA) where: Base-Base interactions energy: -406.106 where: short stacking energy: -157.050 Base-Backbone interact. energy: 2.003 local terms energy: -207.279274 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -45.430 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: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -742.736594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.736594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.736594 (E_RNA) where: Base-Base interactions energy: -411.726 where: short stacking energy: -156.341 Base-Backbone interact. energy: 1.841 local terms energy: -206.851519 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -30.129 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: 6, replica: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -746.436541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.436541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.436541 (E_RNA) where: Base-Base interactions energy: -412.896 where: short stacking energy: -151.180 Base-Backbone interact. energy: 3.628 local terms energy: -211.168787 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -33.069 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: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -734.953416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.953416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.953416 (E_RNA) where: Base-Base interactions energy: -409.206 where: short stacking energy: -153.199 Base-Backbone interact. energy: 2.386 local terms energy: -202.133863 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -30.507 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: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -721.800804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.800804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.800804 (E_RNA) where: Base-Base interactions energy: -402.070 where: short stacking energy: -153.788 Base-Backbone interact. energy: 7.752 local terms energy: -201.482368 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -40.808 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: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -709.403284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.403284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.403284 (E_RNA) where: Base-Base interactions energy: -388.645 where: short stacking energy: -144.555 Base-Backbone interact. energy: 1.795 local terms energy: -196.553645 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -38.752 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: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -720.234792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.234792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.234792 (E_RNA) where: Base-Base interactions energy: -407.591 where: short stacking energy: -150.586 Base-Backbone interact. energy: 7.110 local terms energy: -193.753918 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -42.477 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: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -752.663964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.663964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.663964 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -157.674 Base-Backbone interact. energy: 2.349 local terms energy: -209.318552 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -30.675 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: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -739.211544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.211544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.211544 (E_RNA) where: Base-Base interactions energy: -409.647 where: short stacking energy: -150.982 Base-Backbone interact. energy: 1.637 local terms energy: -205.201891 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -41.243 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: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -736.510774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.510774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.510774 (E_RNA) where: Base-Base interactions energy: -404.642 where: short stacking energy: -153.824 Base-Backbone interact. energy: 2.576 local terms energy: -208.444376 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -32.028 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: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -736.981082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.981082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.981082 (E_RNA) where: Base-Base interactions energy: -408.111 where: short stacking energy: -155.015 Base-Backbone interact. energy: 1.648 local terms energy: -204.518171 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -44.250 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: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -738.299533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.299533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.299533 (E_RNA) where: Base-Base interactions energy: -412.148 where: short stacking energy: -152.193 Base-Backbone interact. energy: 1.956 local terms energy: -202.107703 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -29.420 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: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -726.891935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.891935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.891935 (E_RNA) where: Base-Base interactions energy: -396.470 where: short stacking energy: -152.893 Base-Backbone interact. energy: 1.749 local terms energy: -206.170801 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -32.750 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: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -724.563902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.563902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.563902 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -157.463 Base-Backbone interact. energy: 3.462 local terms energy: -202.947093 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -42.024 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: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -730.742584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.742584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.742584 (E_RNA) where: Base-Base interactions energy: -408.320 where: short stacking energy: -152.200 Base-Backbone interact. energy: 2.410 local terms energy: -198.833241 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -42.376 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: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -719.830827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.830827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.830827 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -156.593 Base-Backbone interact. energy: 10.330 local terms energy: -209.531535 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -34.248 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: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -709.427723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.427723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.427723 (E_RNA) where: Base-Base interactions energy: -387.026 where: short stacking energy: -149.126 Base-Backbone interact. energy: 2.120 local terms energy: -198.521880 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -28.093 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: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -754.658568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.658568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.658568 (E_RNA) where: Base-Base interactions energy: -420.451 where: short stacking energy: -155.697 Base-Backbone interact. energy: 4.456 local terms energy: -212.663724 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -33.209 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: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -740.790879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.790879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.790879 (E_RNA) where: Base-Base interactions energy: -411.061 where: short stacking energy: -157.864 Base-Backbone interact. energy: 1.871 local terms energy: -205.601623 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -32.376 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: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -732.745312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.745312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.745312 (E_RNA) where: Base-Base interactions energy: -401.150 where: short stacking energy: -157.433 Base-Backbone interact. energy: 1.097 local terms energy: -206.691842 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -31.995 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: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -742.057100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.057100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.057100 (E_RNA) where: Base-Base interactions energy: -399.600 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.643 local terms energy: -215.814131 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -46.063 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: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -734.930068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.930068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.930068 (E_RNA) where: Base-Base interactions energy: -407.995 where: short stacking energy: -157.219 Base-Backbone interact. energy: 2.711 local terms energy: -203.646207 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -45.428 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: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -736.661633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.661633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.661633 (E_RNA) where: Base-Base interactions energy: -408.735 where: short stacking energy: -160.689 Base-Backbone interact. energy: 2.048 local terms energy: -203.975193 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -42.665 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: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -716.188557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.188557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188557 (E_RNA) where: Base-Base interactions energy: -389.617 where: short stacking energy: -153.931 Base-Backbone interact. energy: 3.108 local terms energy: -203.680087 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -32.226 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: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -735.347970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.347970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.347970 (E_RNA) where: Base-Base interactions energy: -405.908 where: short stacking energy: -158.215 Base-Backbone interact. energy: 4.234 local terms energy: -207.673895 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -42.557 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: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -717.766580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.766580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.766580 (E_RNA) where: Base-Base interactions energy: -398.561 where: short stacking energy: -159.371 Base-Backbone interact. energy: 1.893 local terms energy: -195.098843 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -30.171 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: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -724.454755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.454755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.454755 (E_RNA) where: Base-Base interactions energy: -400.114 where: short stacking energy: -146.796 Base-Backbone interact. energy: 1.097 local terms energy: -199.437817 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 8248454 moves confirmed later: 9657930 all moves confirmed: 17906384 percent of confirmed moves: 2.238298 current total energy: -735.936514 recalc. total energy: -735.936514 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 8643477 moves confirmed later: 10205185 all moves confirmed: 18848662 percent of confirmed moves: 2.356083 current total energy: -704.174923 recalc. total energy: -704.174923 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 8140271 moves confirmed later: 9510618 all moves confirmed: 17650889 percent of confirmed moves: 2.206361 current total energy: -713.460014 recalc. total energy: -713.460014 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 8195723 moves confirmed later: 9582091 all moves confirmed: 17777814 percent of confirmed moves: 2.222227 current total energy: -691.699145 recalc. total energy: -691.699145 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 8258593 moves confirmed later: 9665109 all moves confirmed: 17923702 percent of confirmed moves: 2.240463 current total energy: -728.856192 recalc. total energy: -728.856192 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 8381189 moves confirmed later: 9836649 all moves confirmed: 18217838 percent of confirmed moves: 2.277230 current total energy: -693.459580 recalc. total energy: -693.459580 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 8435247 moves confirmed later: 9912700 all moves confirmed: 18347947 percent of confirmed moves: 2.293493 current total energy: -711.036300 recalc. total energy: -711.036300 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 8343966 moves confirmed later: 9768284 all moves confirmed: 18112250 percent of confirmed moves: 2.264031 current total energy: -679.622196 recalc. total energy: -679.622196 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 8562495 moves confirmed later: 10067641 all moves confirmed: 18630136 percent of confirmed moves: 2.328767 current total energy: -695.435745 recalc. total energy: -695.435745 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 8543959 moves confirmed later: 10051697 all moves confirmed: 18595656 percent of confirmed moves: 2.324457 current total energy: -698.363532 recalc. total energy: -698.363532 out arg RESULTS//1/Theta5_P11notfixed-900b5121_01 Time of doing 8000000 iterations: 1195.259 seconds