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_G39-G44-61325945/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: _....................((..............))................._ 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 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 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_G39-G44-61325945/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: _....................((..............))................._ 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 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 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_G39-G44-61325945/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: _....................((..............))................._ 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 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 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_G39-G44-61325945/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: _....................((..............))................._ 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 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 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_G39-G44-61325945/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: _....................((..............))................._ 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 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 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_G39-G44-61325945/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: _....................((..............))................._ 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 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 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_G39-G44-61325945/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: _....................((..............))................._ 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 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 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_G39-G44-61325945/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: _....................((..............))................._ 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 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 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_G39-G44-61325945/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: _....................((..............))................._ 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 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 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_G39-G44-61325945/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: _....................((..............))................._ 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 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -581.777296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.777296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.577296 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -160.651 Base-Backbone interact. energy: 5.659 local terms energy: -62.332708 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: 74.481 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -728.106119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.106119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.706119 (E_RNA) where: Base-Base interactions energy: -419.761 where: short stacking energy: -158.074 Base-Backbone interact. energy: 2.088 local terms energy: -179.032903 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -728.757055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.757055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.557055 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -166.543 Base-Backbone interact. energy: 2.126 local terms energy: -183.640128 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: -133.200 (S_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: -718.906155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.906155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.106155 (E_RNA) where: Base-Base interactions energy: -412.489 where: short stacking energy: -158.357 Base-Backbone interact. energy: 0.368 local terms energy: -178.984599 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -705.388277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.388277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.188277 (E_RNA) where: Base-Base interactions energy: -401.649 where: short stacking energy: -153.261 Base-Backbone interact. energy: 1.476 local terms energy: -172.014716 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: -133.200 (S_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: -708.842259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.842259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.442259 (E_RNA) where: Base-Base interactions energy: -400.456 where: short stacking energy: -155.457 Base-Backbone interact. energy: 2.073 local terms energy: -179.059528 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -11.773 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -714.998390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.998390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.398390 (E_RNA) where: Base-Base interactions energy: -413.952 where: short stacking energy: -167.627 Base-Backbone interact. energy: 2.157 local terms energy: -173.603646 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -708.051769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.051769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.851769 (E_RNA) where: Base-Base interactions energy: -407.601 where: short stacking energy: -159.526 Base-Backbone interact. energy: 1.986 local terms energy: -169.237179 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -697.715319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.715319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.315319 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -152.992 Base-Backbone interact. energy: 3.803 local terms energy: -170.515476 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -10.835 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -715.675396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.675396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.475396 (E_RNA) where: Base-Base interactions energy: -413.916 where: short stacking energy: -164.314 Base-Backbone interact. energy: 1.898 local terms energy: -170.457755 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -10.362 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: -133.200 (S_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: -703.907362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.907362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.507362 (E_RNA) where: Base-Base interactions energy: -397.167 where: short stacking energy: -153.408 Base-Backbone interact. energy: 2.152 local terms energy: -177.492293 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -724.409930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.409930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.009930 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -162.202 Base-Backbone interact. energy: 0.146 local terms energy: -177.841063 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -718.182537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.182537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.382537 (E_RNA) where: Base-Base interactions energy: -415.754 where: short stacking energy: -161.862 Base-Backbone interact. energy: 1.771 local terms energy: -176.399279 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -715.615614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.615614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.415614 (E_RNA) where: Base-Base interactions energy: -406.788 where: short stacking energy: -157.251 Base-Backbone interact. energy: 2.423 local terms energy: -178.050564 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: -133.200 (S_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: -708.263986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.263986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.463986 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -160.565 Base-Backbone interact. energy: 1.763 local terms energy: -173.730262 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -11.055 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -708.899158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.899158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.699158 (E_RNA) where: Base-Base interactions energy: -405.035 where: short stacking energy: -155.932 Base-Backbone interact. energy: 2.055 local terms energy: -172.719644 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -711.846921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.846921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.646921 (E_RNA) where: Base-Base interactions energy: -404.454 where: short stacking energy: -157.988 Base-Backbone interact. energy: 1.469 local terms energy: -175.662389 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -697.702550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.702550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.702550 (E_RNA) where: Base-Base interactions energy: -402.872 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.015 local terms energy: -168.814927 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -702.729709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.729709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.329709 (E_RNA) where: Base-Base interactions energy: -399.674 where: short stacking energy: -155.270 Base-Backbone interact. energy: 3.523 local terms energy: -175.178900 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -702.937950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.937950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.737950 (E_RNA) where: Base-Base interactions energy: -402.242 where: short stacking energy: -155.857 Base-Backbone interact. energy: 2.092 local terms energy: -169.588319 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -8.704 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: -133.200 (S_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: -689.613342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.613342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.213342 (E_RNA) where: Base-Base interactions energy: -387.305 where: short stacking energy: -149.036 Base-Backbone interact. energy: 1.479 local terms energy: -172.388102 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -711.733868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.733868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.933868 (E_RNA) where: Base-Base interactions energy: -410.315 where: short stacking energy: -151.811 Base-Backbone interact. energy: 1.389 local terms energy: -175.008076 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -722.972234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.972234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.772234 (E_RNA) where: Base-Base interactions energy: -412.820 where: short stacking energy: -163.893 Base-Backbone interact. energy: 1.908 local terms energy: -178.860855 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -715.633874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.633874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.833874 (E_RNA) where: Base-Base interactions energy: -419.816 where: short stacking energy: -161.574 Base-Backbone interact. energy: 2.881 local terms energy: -170.898322 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: -127.800 (S_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: 4 Temperature: 1.050000 Total energy: -712.719302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.719302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319302 (E_RNA) where: Base-Base interactions energy: -404.501 where: short stacking energy: -160.317 Base-Backbone interact. energy: 2.006 local terms energy: -178.824016 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -709.084035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.084035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.884035 (E_RNA) where: Base-Base interactions energy: -402.546 where: short stacking energy: -159.223 Base-Backbone interact. energy: 2.095 local terms energy: -175.433489 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: -133.200 (S_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: 4 Temperature: 1.150000 Total energy: -712.467037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.467037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.267037 (E_RNA) where: Base-Base interactions energy: -409.219 where: short stacking energy: -162.706 Base-Backbone interact. energy: 2.024 local terms energy: -172.071506 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -714.680888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.680888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.480888 (E_RNA) where: Base-Base interactions energy: -409.954 where: short stacking energy: -164.649 Base-Backbone interact. energy: 1.963 local terms energy: -173.490324 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: -133.200 (S_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: 4 Temperature: 1.250000 Total energy: -701.231898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.231898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.431898 (E_RNA) where: Base-Base interactions energy: -405.107 where: short stacking energy: -162.748 Base-Backbone interact. energy: 0.283 local terms energy: -168.608143 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -11.045 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -693.770537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.770537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.370537 (E_RNA) where: Base-Base interactions energy: -394.616 where: short stacking energy: -147.690 Base-Backbone interact. energy: 2.082 local terms energy: -169.836069 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -700.373104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.373104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.173104 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -153.033 Base-Backbone interact. energy: 2.010 local terms energy: -163.717465 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -5.187 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -723.217972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.217972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017972 (E_RNA) where: Base-Base interactions energy: -414.553 where: short stacking energy: -165.838 Base-Backbone interact. energy: 0.693 local terms energy: -176.158116 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: -133.200 (S_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: 5 Temperature: 0.950000 Total energy: -720.670280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.670280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.270280 (E_RNA) where: Base-Base interactions energy: -414.760 where: short stacking energy: -164.207 Base-Backbone interact. energy: 2.457 local terms energy: -176.967179 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -716.619678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.619678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.619678 (E_RNA) where: Base-Base interactions energy: -415.849 where: short stacking energy: -164.014 Base-Backbone interact. energy: 2.057 local terms energy: -176.827290 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -31.234 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: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -703.694584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.694584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.094584 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -158.008 Base-Backbone interact. energy: 2.553 local terms energy: -171.189385 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -9.196 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -706.588266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.588266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.188266 (E_RNA) where: Base-Base interactions energy: -407.901 where: short stacking energy: -161.373 Base-Backbone interact. energy: 2.234 local terms energy: -169.521492 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -698.570363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.570363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.570363 (E_RNA) where: Base-Base interactions energy: -397.631 where: short stacking energy: -154.266 Base-Backbone interact. energy: 1.263 local terms energy: -176.202512 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -28.671 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: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -705.485550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.485550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.885550 (E_RNA) where: Base-Base interactions energy: -403.156 where: short stacking energy: -159.093 Base-Backbone interact. energy: 2.814 local terms energy: -175.544102 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -701.866261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.866261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.066261 (E_RNA) where: Base-Base interactions energy: -406.767 where: short stacking energy: -156.105 Base-Backbone interact. energy: 0.938 local terms energy: -168.237546 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -11.711 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -680.284553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.284553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.484553 (E_RNA) where: Base-Base interactions energy: -394.974 where: short stacking energy: -150.190 Base-Backbone interact. energy: 1.325 local terms energy: -158.835116 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -9.534 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -701.101874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.101874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.901874 (E_RNA) where: Base-Base interactions energy: -399.948 where: short stacking energy: -161.179 Base-Backbone interact. energy: 2.911 local terms energy: -170.864695 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: -133.200 (S_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: -716.052129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.052129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.852129 (E_RNA) where: Base-Base interactions energy: -410.945 where: short stacking energy: -161.069 Base-Backbone interact. energy: 1.925 local terms energy: -173.832675 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -723.532772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.532772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.332772 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -167.319 Base-Backbone interact. energy: 2.164 local terms energy: -172.836282 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -711.360185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.360185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.960185 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -162.872 Base-Backbone interact. energy: 2.017 local terms energy: -174.679303 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -11.068 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -708.239607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.239607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.039607 (E_RNA) where: Base-Base interactions energy: -401.409 where: short stacking energy: -158.773 Base-Backbone interact. energy: 1.782 local terms energy: -175.411785 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -702.877365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.877365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.077365 (E_RNA) where: Base-Base interactions energy: -402.110 where: short stacking energy: -156.724 Base-Backbone interact. energy: 2.113 local terms energy: -175.079597 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: -127.800 (S_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: 6 Temperature: 1.150000 Total energy: -712.647689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.647689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.047689 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -159.745 Base-Backbone interact. energy: 2.073 local terms energy: -178.106410 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: -129.600 (S_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: 6 Temperature: 1.200000 Total energy: -702.703392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.703392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.303392 (E_RNA) where: Base-Base interactions energy: -401.018 where: short stacking energy: -155.078 Base-Backbone interact. energy: 3.235 local terms energy: -173.520446 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -703.631590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.631590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.431590 (E_RNA) where: Base-Base interactions energy: -404.703 where: short stacking energy: -156.481 Base-Backbone interact. energy: 2.063 local terms energy: -167.791515 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -8.406 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -693.954320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.954320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.154320 (E_RNA) where: Base-Base interactions energy: -398.503 where: short stacking energy: -154.744 Base-Backbone interact. energy: 1.800 local terms energy: -169.452071 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -691.077440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.077440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.677440 (E_RNA) where: Base-Base interactions energy: -393.662 where: short stacking energy: -154.375 Base-Backbone interact. energy: 2.034 local terms energy: -168.049318 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -722.291563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.291563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.091563 (E_RNA) where: Base-Base interactions energy: -411.432 where: short stacking energy: -164.321 Base-Backbone interact. energy: 2.201 local terms energy: -179.860752 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -721.278353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.278353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.078353 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -166.168 Base-Backbone interact. energy: 2.189 local terms energy: -172.484148 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -705.923431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.923431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.923431 (E_RNA) where: Base-Base interactions energy: -410.933 where: short stacking energy: -155.347 Base-Backbone interact. energy: 4.719 local terms energy: -173.709650 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -707.058022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.058022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.458022 (E_RNA) where: Base-Base interactions energy: -404.715 where: short stacking energy: -160.050 Base-Backbone interact. energy: 2.087 local terms energy: -174.829793 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -720.376446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.376446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.976446 (E_RNA) where: Base-Base interactions energy: -413.495 where: short stacking energy: -164.811 Base-Backbone interact. energy: 1.123 local terms energy: -176.603590 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -699.582276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.582276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.182276 (E_RNA) where: Base-Base interactions energy: -398.719 where: short stacking energy: -156.424 Base-Backbone interact. energy: 2.069 local terms energy: -171.533018 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -707.537715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.537715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.137715 (E_RNA) where: Base-Base interactions energy: -408.515 where: short stacking energy: -161.930 Base-Backbone interact. energy: 2.057 local terms energy: -169.680477 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -10.258 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -697.791694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.791694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.191694 (E_RNA) where: Base-Base interactions energy: -402.418 where: short stacking energy: -160.267 Base-Backbone interact. energy: 2.330 local terms energy: -168.103778 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: -129.600 (S_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: 7 Temperature: 1.300000 Total energy: -694.323242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.323242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.523242 (E_RNA) where: Base-Base interactions energy: -398.389 where: short stacking energy: -152.589 Base-Backbone interact. energy: 1.969 local terms energy: -170.103427 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -700.270678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.270678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.070678 (E_RNA) where: Base-Base interactions energy: -406.114 where: short stacking energy: -155.184 Base-Backbone interact. energy: 2.129 local terms energy: -163.085369 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: -133.200 (S_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: 8 Temperature: 0.900000 Total energy: -727.018873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.018873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.818873 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -167.954 Base-Backbone interact. energy: 1.549 local terms energy: -178.662871 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -10.231 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: -133.200 (S_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: 8 Temperature: 0.950000 Total energy: -721.789590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.789590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.589590 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -160.702 Base-Backbone interact. energy: 2.029 local terms energy: -180.019655 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -719.580634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.580634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.380634 (E_RNA) where: Base-Base interactions energy: -407.400 where: short stacking energy: -160.259 Base-Backbone interact. energy: 0.415 local terms energy: -179.395745 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: -133.200 (S_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: 8 Temperature: 1.050000 Total energy: -712.667580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.667580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.467580 (E_RNA) where: Base-Base interactions energy: -406.287 where: short stacking energy: -159.124 Base-Backbone interact. energy: 1.877 local terms energy: -175.056920 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -715.744066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.744066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.544066 (E_RNA) where: Base-Base interactions energy: -410.529 where: short stacking energy: -160.334 Base-Backbone interact. energy: 0.342 local terms energy: -172.357475 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: -133.200 (S_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: 8 Temperature: 1.150000 Total energy: -707.755884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.755884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.555884 (E_RNA) where: Base-Base interactions energy: -404.573 where: short stacking energy: -153.589 Base-Backbone interact. energy: 2.044 local terms energy: -172.026942 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -696.938469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.938469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.338469 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -156.171 Base-Backbone interact. energy: 1.479 local terms energy: -169.673717 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -696.947017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.947017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.147017 (E_RNA) where: Base-Base interactions energy: -398.793 where: short stacking energy: -153.843 Base-Backbone interact. energy: 1.530 local terms energy: -171.883158 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -699.943540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.943540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.743540 (E_RNA) where: Base-Base interactions energy: -397.848 where: short stacking energy: -152.850 Base-Backbone interact. energy: 4.677 local terms energy: -173.572657 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -694.529733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.529733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.729733 (E_RNA) where: Base-Base interactions energy: -397.615 where: short stacking energy: -157.426 Base-Backbone interact. energy: 2.158 local terms energy: -171.273256 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/Theta5_G39-G44-61325945_01 ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -725.657424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.657424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.457424 (E_RNA) where: Base-Base interactions energy: -413.650 where: short stacking energy: -164.466 Base-Backbone interact. energy: 2.092 local terms energy: -180.898588 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -725.060007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.060007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.860007 (E_RNA) where: Base-Base interactions energy: -412.833 where: short stacking energy: -164.148 Base-Backbone interact. energy: 3.909 local terms energy: -182.936508 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: -133.200 (S_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: 9 Temperature: 1.000000 Total energy: -721.169075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.169075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.969075 (E_RNA) where: Base-Base interactions energy: -413.689 where: short stacking energy: -164.368 Base-Backbone interact. energy: 2.175 local terms energy: -176.454976 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -719.744787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.744787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.544787 (E_RNA) where: Base-Base interactions energy: -413.532 where: short stacking energy: -167.498 Base-Backbone interact. energy: 2.143 local terms energy: -175.155512 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: -133.200 (S_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: 9 Temperature: 1.100000 Total energy: -713.506535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.506535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.306535 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -164.103 Base-Backbone interact. energy: 1.330 local terms energy: -174.506387 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -697.429053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.429053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.629053 (E_RNA) where: Base-Base interactions energy: -399.515 where: short stacking energy: -159.383 Base-Backbone interact. energy: 2.996 local terms energy: -173.109877 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -715.774141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.774141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.574141 (E_RNA) where: Base-Base interactions energy: -409.312 where: short stacking energy: -162.598 Base-Backbone interact. energy: 1.061 local terms energy: -174.323282 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -695.436143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.436143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.636143 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -149.053 Base-Backbone interact. energy: 2.147 local terms energy: -164.220989 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -686.959909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.959909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.159909 (E_RNA) where: Base-Base interactions energy: -388.848 where: short stacking energy: -149.990 Base-Backbone interact. energy: 0.844 local terms energy: -171.156199 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -689.275958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.275958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.475958 (E_RNA) where: Base-Base interactions energy: -395.223 where: short stacking energy: -157.652 Base-Backbone interact. energy: 2.470 local terms energy: -168.722305 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -722.867489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.867489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.667489 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -166.199 Base-Backbone interact. energy: 2.090 local terms energy: -178.405970 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: -133.200 (S_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: 10 Temperature: 0.950000 Total energy: -721.441312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.441312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.241312 (E_RNA) where: Base-Base interactions energy: -416.295 where: short stacking energy: -166.194 Base-Backbone interact. energy: 2.480 local terms energy: -174.425992 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -9.140 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -723.437723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.437723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.037723 (E_RNA) where: Base-Base interactions energy: -414.077 where: short stacking energy: -165.169 Base-Backbone interact. energy: 1.228 local terms energy: -179.189279 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -719.105190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.105190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.905190 (E_RNA) where: Base-Base interactions energy: -411.641 where: short stacking energy: -163.123 Base-Backbone interact. energy: 1.384 local terms energy: -175.648463 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: -133.200 (S_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: -715.640430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.640430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.440430 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -159.844 Base-Backbone interact. energy: 2.095 local terms energy: -173.866591 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -697.363683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.363683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.563683 (E_RNA) where: Base-Base interactions energy: -398.074 where: short stacking energy: -159.311 Base-Backbone interact. energy: 1.235 local terms energy: -172.724911 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -693.911483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.911483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.111483 (E_RNA) where: Base-Base interactions energy: -403.276 where: short stacking energy: -155.779 Base-Backbone interact. energy: 1.690 local terms energy: -164.525320 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: -127.800 (S_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: 10 Temperature: 1.250000 Total energy: -707.647919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.647919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.847919 (E_RNA) where: Base-Base interactions energy: -410.064 where: short stacking energy: -158.798 Base-Backbone interact. energy: 2.078 local terms energy: -171.861709 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -694.448434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.448434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.248434 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -152.771 Base-Backbone interact. energy: 2.285 local terms energy: -168.051117 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: -133.200 (S_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: 10 Temperature: 1.350000 Total energy: -692.731464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.731464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.331464 (E_RNA) where: Base-Base interactions energy: -394.301 where: short stacking energy: -150.102 Base-Backbone interact. energy: 2.950 local terms energy: -169.980427 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -9.517 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -718.644958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.644958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.444958 (E_RNA) where: Base-Base interactions energy: -410.887 where: short stacking energy: -164.064 Base-Backbone interact. energy: 2.080 local terms energy: -176.637438 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -710.213926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.213926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.213926 (E_RNA) where: Base-Base interactions energy: -412.695 where: short stacking energy: -165.354 Base-Backbone interact. energy: 2.013 local terms energy: -173.531902 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -725.563302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.563302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.563302 (E_RNA) where: Base-Base interactions energy: -421.201 where: short stacking energy: -162.310 Base-Backbone interact. energy: 2.006 local terms energy: -180.368159 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -30.092 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: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -715.590468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.590468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.390468 (E_RNA) where: Base-Base interactions energy: -405.746 where: short stacking energy: -162.476 Base-Backbone interact. energy: 2.125 local terms energy: -178.769316 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: -133.200 (S_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: 11 Temperature: 1.100000 Total energy: -717.250619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.250619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.050619 (E_RNA) where: Base-Base interactions energy: -409.076 where: short stacking energy: -155.606 Base-Backbone interact. energy: 1.824 local terms energy: -176.798600 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -710.405934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.405934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.205934 (E_RNA) where: Base-Base interactions energy: -400.563 where: short stacking energy: -158.816 Base-Backbone interact. energy: 2.166 local terms energy: -178.809705 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -696.928987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.928987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.928987 (E_RNA) where: Base-Base interactions energy: -396.063 where: short stacking energy: -151.464 Base-Backbone interact. energy: 0.985 local terms energy: -175.851618 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -709.099355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.099355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.699355 (E_RNA) where: Base-Base interactions energy: -404.344 where: short stacking energy: -155.363 Base-Backbone interact. energy: 1.954 local terms energy: -175.308701 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -695.173101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.173101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.373101 (E_RNA) where: Base-Base interactions energy: -397.984 where: short stacking energy: -158.530 Base-Backbone interact. energy: 1.214 local terms energy: -170.603254 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: -127.800 (S_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: 11 Temperature: 1.350000 Total energy: -682.508350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.508350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.708350 (E_RNA) where: Base-Base interactions energy: -391.958 where: short stacking energy: -147.614 Base-Backbone interact. energy: 1.695 local terms energy: -164.446100 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -724.571047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.571047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.371047 (E_RNA) where: Base-Base interactions energy: -413.520 where: short stacking energy: -164.680 Base-Backbone interact. energy: 2.025 local terms energy: -179.876996 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -708.628743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.628743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.228743 (E_RNA) where: Base-Base interactions energy: -404.799 where: short stacking energy: -159.007 Base-Backbone interact. energy: 1.985 local terms energy: -174.414986 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -11.157 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: -131.400 (S_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: 12 Temperature: 1.000000 Total energy: -718.867434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.867434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.667434 (E_RNA) where: Base-Base interactions energy: -412.597 where: short stacking energy: -164.905 Base-Backbone interact. energy: 1.930 local terms energy: -175.000556 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -723.637940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.637940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.437940 (E_RNA) where: Base-Base interactions energy: -414.574 where: short stacking energy: -166.399 Base-Backbone interact. energy: 0.497 local terms energy: -176.360807 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -699.558141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.558141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.758141 (E_RNA) where: Base-Base interactions energy: -396.371 where: short stacking energy: -157.009 Base-Backbone interact. energy: 1.515 local terms energy: -176.901948 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: -127.800 (S_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: 12 Temperature: 1.150000 Total energy: -705.132721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.132721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.932721 (E_RNA) where: Base-Base interactions energy: -405.235 where: short stacking energy: -152.480 Base-Backbone interact. energy: 2.588 local terms energy: -169.286149 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -10.375 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: -133.200 (S_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: 12 Temperature: 1.200000 Total energy: -700.478353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.478353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.278353 (E_RNA) where: Base-Base interactions energy: -397.176 where: short stacking energy: -154.877 Base-Backbone interact. energy: 1.791 local terms energy: -171.893173 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: -133.200 (S_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: -699.242597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.242597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.442597 (E_RNA) where: Base-Base interactions energy: -400.832 where: short stacking energy: -150.680 Base-Backbone interact. energy: 1.959 local terms energy: -172.569580 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -706.658861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.658861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.458861 (E_RNA) where: Base-Base interactions energy: -406.635 where: short stacking energy: -163.639 Base-Backbone interact. energy: 1.763 local terms energy: -168.586869 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -8.313 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -689.176073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.176073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.176073 (E_RNA) where: Base-Base interactions energy: -395.469 where: short stacking energy: -156.818 Base-Backbone interact. energy: 1.833 local terms energy: -169.540650 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -46.756 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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -720.171642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.171642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.971642 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -164.791 Base-Backbone interact. energy: 2.157 local terms energy: -177.915031 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -722.443127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.443127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.243127 (E_RNA) where: Base-Base interactions energy: -412.232 where: short stacking energy: -165.618 Base-Backbone interact. energy: 2.008 local terms energy: -179.019465 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -717.921894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.921894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.521894 (E_RNA) where: Base-Base interactions energy: -411.754 where: short stacking energy: -160.217 Base-Backbone interact. energy: 1.995 local terms energy: -176.762619 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -722.538254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.538254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.338254 (E_RNA) where: Base-Base interactions energy: -413.790 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.230 local terms energy: -175.317634 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: -133.200 (S_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: 13 Temperature: 1.100000 Total energy: -700.900544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.900544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.300544 (E_RNA) where: Base-Base interactions energy: -402.061 where: short stacking energy: -151.873 Base-Backbone interact. energy: 4.124 local terms energy: -173.363369 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -10.817 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: -129.600 (S_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: 13 Temperature: 1.150000 Total energy: -698.697713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.697713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.497713 (E_RNA) where: Base-Base interactions energy: -402.064 where: short stacking energy: -152.341 Base-Backbone interact. energy: 3.454 local terms energy: -166.887998 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -708.781960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.781960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.381960 (E_RNA) where: Base-Base interactions energy: -403.505 where: short stacking energy: -158.752 Base-Backbone interact. energy: 1.909 local terms energy: -175.785587 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -691.592379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.592379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.592379 (E_RNA) where: Base-Base interactions energy: -393.356 where: short stacking energy: -156.932 Base-Backbone interact. energy: 0.214 local terms energy: -172.450758 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -24.852 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: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -686.053829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.053829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.253829 (E_RNA) where: Base-Base interactions energy: -396.532 where: short stacking energy: -154.012 Base-Backbone interact. energy: 5.927 local terms energy: -167.648983 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -696.104747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.104747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.904747 (E_RNA) where: Base-Base interactions energy: -399.304 where: short stacking energy: -152.169 Base-Backbone interact. energy: 2.601 local terms energy: -166.202145 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: -133.200 (S_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: 14 Temperature: 0.900000 Total energy: -724.310028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.310028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110028 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -166.865 Base-Backbone interact. energy: 2.112 local terms energy: -177.190115 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -9.866 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -714.053934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.053934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653934 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -160.960 Base-Backbone interact. energy: 2.052 local terms energy: -177.990506 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -717.189373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.189373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.989373 (E_RNA) where: Base-Base interactions energy: -408.030 where: short stacking energy: -165.504 Base-Backbone interact. energy: 3.152 local terms energy: -179.111076 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -715.289108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.289108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.889108 (E_RNA) where: Base-Base interactions energy: -405.822 where: short stacking energy: -157.844 Base-Backbone interact. energy: 1.604 local terms energy: -179.671520 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -709.981693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.981693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.581693 (E_RNA) where: Base-Base interactions energy: -402.719 where: short stacking energy: -163.533 Base-Backbone interact. energy: 2.214 local terms energy: -178.077025 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -704.681284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.681284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.481284 (E_RNA) where: Base-Base interactions energy: -392.783 where: short stacking energy: -148.965 Base-Backbone interact. energy: 1.766 local terms energy: -180.464564 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: -133.200 (S_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: 14 Temperature: 1.200000 Total energy: -703.561533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.561533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.761533 (E_RNA) where: Base-Base interactions energy: -409.889 where: short stacking energy: -154.422 Base-Backbone interact. energy: 0.631 local terms energy: -166.503937 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -702.382740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.382740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.182740 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -156.078 Base-Backbone interact. energy: 1.920 local terms energy: -171.373802 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -706.175768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.175768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.375768 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -161.555 Base-Backbone interact. energy: 3.628 local terms energy: -175.613628 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: -127.800 (S_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: 14 Temperature: 1.350000 Total energy: -685.362134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.362134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.562134 (E_RNA) where: Base-Base interactions energy: -394.143 where: short stacking energy: -152.423 Base-Backbone interact. energy: 2.115 local terms energy: -165.534341 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -723.508491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.508491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.308491 (E_RNA) where: Base-Base interactions energy: -411.703 where: short stacking energy: -162.837 Base-Backbone interact. energy: 1.106 local terms energy: -179.711259 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: -133.200 (S_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: -721.091448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.091448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.891448 (E_RNA) where: Base-Base interactions energy: -406.514 where: short stacking energy: -166.010 Base-Backbone interact. energy: 2.127 local terms energy: -183.504556 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -721.847311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.847311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.647311 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -163.114 Base-Backbone interact. energy: 2.187 local terms energy: -177.613174 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: -133.200 (S_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: -708.909238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.909238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.509238 (E_RNA) where: Base-Base interactions energy: -405.234 where: short stacking energy: -160.984 Base-Backbone interact. energy: 2.003 local terms energy: -174.277910 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -11.306 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -709.437274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.437274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.637274 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -158.304 Base-Backbone interact. energy: 2.120 local terms energy: -175.320343 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: -127.800 (S_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: 15 Temperature: 1.150000 Total energy: -708.113830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.113830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.913830 (E_RNA) where: Base-Base interactions energy: -401.347 where: short stacking energy: -157.874 Base-Backbone interact. energy: 1.171 local terms energy: -174.738026 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -10.540 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: -133.200 (S_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: 15 Temperature: 1.200000 Total energy: -705.924539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.924539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.724539 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -158.901 Base-Backbone interact. energy: 1.988 local terms energy: -170.537681 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -703.765271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.765271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.965271 (E_RNA) where: Base-Base interactions energy: -401.418 where: short stacking energy: -156.743 Base-Backbone interact. energy: 1.911 local terms energy: -176.458964 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -697.881194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.881194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.081194 (E_RNA) where: Base-Base interactions energy: -399.934 where: short stacking energy: -155.219 Base-Backbone interact. energy: 2.268 local terms energy: -172.415061 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: -127.800 (S_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: 15 Temperature: 1.350000 Total energy: -690.474840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.474840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.674840 (E_RNA) where: Base-Base interactions energy: -394.326 where: short stacking energy: -155.084 Base-Backbone interact. energy: 1.513 local terms energy: -169.861758 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -725.898631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.898631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.698631 (E_RNA) where: Base-Base interactions energy: -413.645 where: short stacking energy: -163.247 Base-Backbone interact. energy: 2.135 local terms energy: -181.188658 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: -133.200 (S_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: 16 Temperature: 0.950000 Total energy: -720.527444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.527444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.327444 (E_RNA) where: Base-Base interactions energy: -406.380 where: short stacking energy: -161.493 Base-Backbone interact. energy: 1.631 local terms energy: -182.579355 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -717.578268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.578268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.178268 (E_RNA) where: Base-Base interactions energy: -407.161 where: short stacking energy: -162.713 Base-Backbone interact. energy: 1.840 local terms energy: -180.856985 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -715.987435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.987435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.387435 (E_RNA) where: Base-Base interactions energy: -410.224 where: short stacking energy: -164.049 Base-Backbone interact. energy: 1.842 local terms energy: -178.005092 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -705.536911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.536911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.136911 (E_RNA) where: Base-Base interactions energy: -405.106 where: short stacking energy: -163.090 Base-Backbone interact. energy: 2.087 local terms energy: -171.118840 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -8.925 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -712.961350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.961350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.561350 (E_RNA) where: Base-Base interactions energy: -406.162 where: short stacking energy: -160.819 Base-Backbone interact. energy: 1.814 local terms energy: -177.213792 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -702.601255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.601255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.801255 (E_RNA) where: Base-Base interactions energy: -408.089 where: short stacking energy: -160.604 Base-Backbone interact. energy: 1.917 local terms energy: -168.629841 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: -127.800 (S_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: 16 Temperature: 1.250000 Total energy: -697.698462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.698462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.498462 (E_RNA) where: Base-Base interactions energy: -399.163 where: short stacking energy: -151.958 Base-Backbone interact. energy: 1.426 local terms energy: -166.761358 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -691.317467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.317467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.517467 (E_RNA) where: Base-Base interactions energy: -393.797 where: short stacking energy: -156.107 Base-Backbone interact. energy: 1.892 local terms energy: -171.612521 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -694.758656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.758656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.358656 (E_RNA) where: Base-Base interactions energy: -396.192 where: short stacking energy: -152.172 Base-Backbone interact. energy: 2.143 local terms energy: -169.308975 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -721.652581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.652581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.452581 (E_RNA) where: Base-Base interactions energy: -412.957 where: short stacking energy: -166.556 Base-Backbone interact. energy: 2.085 local terms energy: -177.580217 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -10.256 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -708.760961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.760961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.360961 (E_RNA) where: Base-Base interactions energy: -400.537 where: short stacking energy: -158.532 Base-Backbone interact. energy: 1.354 local terms energy: -178.177622 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: -131.400 (S_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: 17 Temperature: 1.000000 Total energy: -716.219092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.219092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.019092 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -163.147 Base-Backbone interact. energy: 2.140 local terms energy: -175.565512 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -712.946057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.946057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.746057 (E_RNA) where: Base-Base interactions energy: -412.253 where: short stacking energy: -166.871 Base-Backbone interact. energy: 3.268 local terms energy: -170.761385 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: -133.200 (S_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: -715.160369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.160369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.760369 (E_RNA) where: Base-Base interactions energy: -407.219 where: short stacking energy: -165.825 Base-Backbone interact. energy: 2.085 local terms energy: -178.626617 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -698.625163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.625163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.825163 (E_RNA) where: Base-Base interactions energy: -400.995 where: short stacking energy: -157.159 Base-Backbone interact. energy: 1.136 local terms energy: -170.966274 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -713.497872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.497872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.697872 (E_RNA) where: Base-Base interactions energy: -407.019 where: short stacking energy: -160.169 Base-Backbone interact. energy: -0.173 local terms energy: -178.506224 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -706.990322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.990322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.790322 (E_RNA) where: Base-Base interactions energy: -407.266 where: short stacking energy: -159.287 Base-Backbone interact. energy: 1.528 local terms energy: -168.052884 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -696.328391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.328391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.528391 (E_RNA) where: Base-Base interactions energy: -393.973 where: short stacking energy: -152.038 Base-Backbone interact. energy: 1.882 local terms energy: -176.436798 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -693.860604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.860604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.860604 (E_RNA) where: Base-Base interactions energy: -399.212 where: short stacking energy: -157.297 Base-Backbone interact. energy: 1.940 local terms energy: -170.589510 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -724.490977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.490977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.290977 (E_RNA) where: Base-Base interactions energy: -411.769 where: short stacking energy: -164.933 Base-Backbone interact. energy: 1.959 local terms energy: -181.480904 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -721.866180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.866180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.666180 (E_RNA) where: Base-Base interactions energy: -409.764 where: short stacking energy: -159.971 Base-Backbone interact. energy: 2.115 local terms energy: -181.017087 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: -133.200 (S_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: 18 Temperature: 1.000000 Total energy: -709.457879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.457879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657879 (E_RNA) where: Base-Base interactions energy: -411.667 where: short stacking energy: -162.186 Base-Backbone interact. energy: 1.674 local terms energy: -171.664830 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -714.748696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.748696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.348696 (E_RNA) where: Base-Base interactions energy: -408.057 where: short stacking energy: -163.352 Base-Backbone interact. energy: 2.179 local terms energy: -177.470942 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -717.571002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.571002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.371002 (E_RNA) where: Base-Base interactions energy: -411.198 where: short stacking energy: -164.383 Base-Backbone interact. energy: 1.967 local terms energy: -175.140316 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -702.675594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.675594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.875594 (E_RNA) where: Base-Base interactions energy: -406.117 where: short stacking energy: -161.376 Base-Backbone interact. energy: 1.101 local terms energy: -169.858876 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -701.043754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.043754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.843754 (E_RNA) where: Base-Base interactions energy: -402.573 where: short stacking energy: -157.782 Base-Backbone interact. energy: 1.880 local terms energy: -167.150455 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -702.584968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.584968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.984968 (E_RNA) where: Base-Base interactions energy: -406.909 where: short stacking energy: -164.497 Base-Backbone interact. energy: 2.085 local terms energy: -168.160752 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -9.400 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -696.186000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.186000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.586000 (E_RNA) where: Base-Base interactions energy: -398.898 where: short stacking energy: -152.138 Base-Backbone interact. energy: 0.731 local terms energy: -168.419055 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -9.421 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -697.259719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.259719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.459719 (E_RNA) where: Base-Base interactions energy: -401.411 where: short stacking energy: -159.536 Base-Backbone interact. energy: 1.728 local terms energy: -169.777467 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -705.672946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.672946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.872946 (E_RNA) where: Base-Base interactions energy: -403.551 where: short stacking energy: -153.016 Base-Backbone interact. energy: 1.550 local terms energy: -175.871836 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -713.648903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.648903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.448903 (E_RNA) where: Base-Base interactions energy: -402.724 where: short stacking energy: -156.968 Base-Backbone interact. energy: 2.095 local terms energy: -179.819259 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -709.876123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.876123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.676123 (E_RNA) where: Base-Base interactions energy: -410.325 where: short stacking energy: -163.022 Base-Backbone interact. energy: 1.907 local terms energy: -168.257833 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: -133.200 (S_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: -709.501688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.501688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.901688 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -163.171 Base-Backbone interact. energy: 3.804 local terms energy: -172.410133 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -12.013 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -702.823515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.823515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.823515 (E_RNA) where: Base-Base interactions energy: -408.180 where: short stacking energy: -157.420 Base-Backbone interact. energy: 2.140 local terms energy: -170.783085 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -698.171636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.171636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.371636 (E_RNA) where: Base-Base interactions energy: -401.375 where: short stacking energy: -160.883 Base-Backbone interact. energy: 2.270 local terms energy: -171.266554 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -698.763551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.763551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.963551 (E_RNA) where: Base-Base interactions energy: -404.137 where: short stacking energy: -156.569 Base-Backbone interact. energy: 1.317 local terms energy: -168.142677 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -708.617677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.617677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417677 (E_RNA) where: Base-Base interactions energy: -404.885 where: short stacking energy: -158.283 Base-Backbone interact. energy: 0.969 local terms energy: -171.501362 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -691.132318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.132318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.332318 (E_RNA) where: Base-Base interactions energy: -393.838 where: short stacking energy: -150.450 Base-Backbone interact. energy: 2.117 local terms energy: -171.611716 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -698.238761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.238761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.438761 (E_RNA) where: Base-Base interactions energy: -403.300 where: short stacking energy: -149.178 Base-Backbone interact. energy: 1.630 local terms energy: -168.768933 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -10.980 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -728.392017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.392017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.192017 (E_RNA) where: Base-Base interactions energy: -411.873 where: short stacking energy: -164.048 Base-Backbone interact. energy: 2.055 local terms energy: -185.373736 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -700.298286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.298286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.498286 (E_RNA) where: Base-Base interactions energy: -397.835 where: short stacking energy: -153.308 Base-Backbone interact. energy: 1.458 local terms energy: -176.120797 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -708.863701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.863701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.063701 (E_RNA) where: Base-Base interactions energy: -408.136 where: short stacking energy: -165.172 Base-Backbone interact. energy: 1.220 local terms energy: -174.147516 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -709.788865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.788865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.188865 (E_RNA) where: Base-Base interactions energy: -409.384 where: short stacking energy: -163.761 Base-Backbone interact. energy: 2.007 local terms energy: -172.811370 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -701.740938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.740938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.940938 (E_RNA) where: Base-Base interactions energy: -403.252 where: short stacking energy: -156.782 Base-Backbone interact. energy: 1.947 local terms energy: -172.635897 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -693.386749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.386749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.586749 (E_RNA) where: Base-Base interactions energy: -398.814 where: short stacking energy: -147.266 Base-Backbone interact. energy: 2.800 local terms energy: -169.572259 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -707.725311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.725311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.525311 (E_RNA) where: Base-Base interactions energy: -400.630 where: short stacking energy: -155.123 Base-Backbone interact. energy: 0.978 local terms energy: -174.873685 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -699.186224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.186224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.386224 (E_RNA) where: Base-Base interactions energy: -399.034 where: short stacking energy: -153.005 Base-Backbone interact. energy: 0.349 local terms energy: -172.701934 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -688.479216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.479216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.679216 (E_RNA) where: Base-Base interactions energy: -397.413 where: short stacking energy: -152.021 Base-Backbone interact. energy: 2.051 local terms energy: -165.317868 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -697.499165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.499165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.899165 (E_RNA) where: Base-Base interactions energy: -396.878 where: short stacking energy: -149.335 Base-Backbone interact. energy: 1.112 local terms energy: -172.132726 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -719.675221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.675221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.075221 (E_RNA) where: Base-Base interactions energy: -411.809 where: short stacking energy: -161.127 Base-Backbone interact. energy: 0.295 local terms energy: -178.562059 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -714.942853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.942853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.742853 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -162.036 Base-Backbone interact. energy: 1.907 local terms energy: -177.629544 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -708.274397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.274397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.474397 (E_RNA) where: Base-Base interactions energy: -407.693 where: short stacking energy: -162.441 Base-Backbone interact. energy: 0.100 local terms energy: -172.881698 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -711.475426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.475426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.075426 (E_RNA) where: Base-Base interactions energy: -409.872 where: short stacking energy: -162.785 Base-Backbone interact. energy: 1.860 local terms energy: -172.063222 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -10.387 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -697.191836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.191836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.191836 (E_RNA) where: Base-Base interactions energy: -399.731 where: short stacking energy: -152.979 Base-Backbone interact. energy: 2.050 local terms energy: -173.511115 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -30.663 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: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -714.642008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.642008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.442008 (E_RNA) where: Base-Base interactions energy: -410.839 where: short stacking energy: -166.277 Base-Backbone interact. energy: 1.751 local terms energy: -172.354409 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -696.654286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.654286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.854286 (E_RNA) where: Base-Base interactions energy: -398.968 where: short stacking energy: -150.884 Base-Backbone interact. energy: 1.075 local terms energy: -170.961165 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -702.024703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.024703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.424703 (E_RNA) where: Base-Base interactions energy: -400.579 where: short stacking energy: -158.495 Base-Backbone interact. energy: 2.001 local terms energy: -173.846677 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: -129.600 (S_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: 21 Temperature: 1.300000 Total energy: -683.942187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.942187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.942187 (E_RNA) where: Base-Base interactions energy: -389.761 where: short stacking energy: -147.599 Base-Backbone interact. energy: 2.193 local terms energy: -170.374948 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -39.955 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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -693.615378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.615378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.815378 (E_RNA) where: Base-Base interactions energy: -403.732 where: short stacking energy: -154.947 Base-Backbone interact. energy: 1.899 local terms energy: -163.983011 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -716.879228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.879228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.479228 (E_RNA) where: Base-Base interactions energy: -411.701 where: short stacking energy: -164.914 Base-Backbone interact. energy: 3.226 local terms energy: -177.004206 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -714.133551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.133551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.333551 (E_RNA) where: Base-Base interactions energy: -407.436 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.290 local terms energy: -178.607132 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -704.133012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.133012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.333012 (E_RNA) where: Base-Base interactions energy: -402.833 where: short stacking energy: -157.390 Base-Backbone interact. energy: 0.771 local terms energy: -174.271190 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: -127.800 (S_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: 22 Temperature: 1.050000 Total energy: -722.502896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.502896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.302896 (E_RNA) where: Base-Base interactions energy: -412.908 where: short stacking energy: -162.299 Base-Backbone interact. energy: 1.874 local terms energy: -178.269272 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -701.284967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.284967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.484967 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -164.176 Base-Backbone interact. energy: 2.068 local terms energy: -172.347907 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: -127.800 (S_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: 22 Temperature: 1.150000 Total energy: -711.005049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.005049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.805049 (E_RNA) where: Base-Base interactions energy: -404.240 where: short stacking energy: -157.969 Base-Backbone interact. energy: 2.001 local terms energy: -175.565293 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -702.354376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.354376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.354376 (E_RNA) where: Base-Base interactions energy: -409.748 where: short stacking energy: -158.297 Base-Backbone interact. energy: 2.022 local terms energy: -168.628604 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -10.558 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -703.825668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.825668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.625668 (E_RNA) where: Base-Base interactions energy: -405.521 where: short stacking energy: -157.605 Base-Backbone interact. energy: 1.869 local terms energy: -166.973801 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -701.061967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.061967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.661967 (E_RNA) where: Base-Base interactions energy: -402.024 where: short stacking energy: -156.075 Base-Backbone interact. energy: 2.030 local terms energy: -169.668111 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -690.246005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.246005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.446005 (E_RNA) where: Base-Base interactions energy: -389.945 where: short stacking energy: -147.431 Base-Backbone interact. energy: 1.156 local terms energy: -173.657083 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -715.854264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.854264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.454264 (E_RNA) where: Base-Base interactions energy: -406.059 where: short stacking energy: -161.302 Base-Backbone interact. energy: 3.003 local terms energy: -181.397759 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -717.374753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.374753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.174753 (E_RNA) where: Base-Base interactions energy: -409.806 where: short stacking energy: -162.358 Base-Backbone interact. energy: 2.141 local terms energy: -176.510417 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -701.987797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.987797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.187797 (E_RNA) where: Base-Base interactions energy: -403.043 where: short stacking energy: -160.654 Base-Backbone interact. energy: 2.568 local terms energy: -173.713475 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -10.009 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -719.717168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.717168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.517168 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -161.434 Base-Backbone interact. energy: 1.847 local terms energy: -178.862344 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: -133.200 (S_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: -710.430644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.430644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.030644 (E_RNA) where: Base-Base interactions energy: -407.126 where: short stacking energy: -159.426 Base-Backbone interact. energy: 2.824 local terms energy: -174.729171 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -703.446094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.446094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.646094 (E_RNA) where: Base-Base interactions energy: -399.726 where: short stacking energy: -155.386 Base-Backbone interact. energy: 1.584 local terms energy: -177.504528 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -715.125206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.125206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.725206 (E_RNA) where: Base-Base interactions energy: -407.900 where: short stacking energy: -164.057 Base-Backbone interact. energy: 2.022 local terms energy: -177.847426 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -11.151 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -712.033178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.033178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.433178 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -163.636 Base-Backbone interact. energy: 3.600 local terms energy: -175.627495 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -698.223412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.223412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.223412 (E_RNA) where: Base-Base interactions energy: -400.560 where: short stacking energy: -155.637 Base-Backbone interact. energy: 2.054 local terms energy: -173.717182 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -693.124642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.124642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124642 (E_RNA) where: Base-Base interactions energy: -406.776 where: short stacking energy: -155.524 Base-Backbone interact. energy: 5.338 local terms energy: -165.687293 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -43.602 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: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -722.738110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.738110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.538110 (E_RNA) where: Base-Base interactions energy: -410.612 where: short stacking energy: -163.237 Base-Backbone interact. energy: 1.869 local terms energy: -180.795050 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -718.600338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.600338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200338 (E_RNA) where: Base-Base interactions energy: -406.975 where: short stacking energy: -162.555 Base-Backbone interact. energy: 2.055 local terms energy: -182.279980 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -709.118891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.118891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.718891 (E_RNA) where: Base-Base interactions energy: -403.331 where: short stacking energy: -158.021 Base-Backbone interact. energy: 1.939 local terms energy: -176.327017 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -702.646827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.646827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.246827 (E_RNA) where: Base-Base interactions energy: -400.057 where: short stacking energy: -157.443 Base-Backbone interact. energy: 2.004 local terms energy: -173.193155 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -716.473981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.473981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.273981 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -161.436 Base-Backbone interact. energy: 1.225 local terms energy: -175.183847 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -712.980704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.980704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.780704 (E_RNA) where: Base-Base interactions energy: -412.153 where: short stacking energy: -164.085 Base-Backbone interact. energy: 2.004 local terms energy: -169.632445 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -695.665921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.665921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.865921 (E_RNA) where: Base-Base interactions energy: -395.385 where: short stacking energy: -149.883 Base-Backbone interact. energy: 0.424 local terms energy: -172.905368 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: -127.800 (S_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: 24 Temperature: 1.250000 Total energy: -707.650253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.650253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.450253 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -159.141 Base-Backbone interact. energy: 1.590 local terms energy: -169.649489 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: -133.200 (S_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: 24 Temperature: 1.300000 Total energy: -695.662140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.662140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.662140 (E_RNA) where: Base-Base interactions energy: -400.027 where: short stacking energy: -156.070 Base-Backbone interact. energy: 0.882 local terms energy: -170.516658 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -685.824003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.824003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.024003 (E_RNA) where: Base-Base interactions energy: -391.738 where: short stacking energy: -149.791 Base-Backbone interact. energy: 2.077 local terms energy: -168.362733 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -721.273670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.273670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.873670 (E_RNA) where: Base-Base interactions energy: -414.419 where: short stacking energy: -166.976 Base-Backbone interact. energy: 1.982 local terms energy: -177.436646 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -9.093 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -720.550058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.550058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.350058 (E_RNA) where: Base-Base interactions energy: -411.386 where: short stacking energy: -157.701 Base-Backbone interact. energy: 0.857 local terms energy: -176.821159 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -707.008886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.008886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.208886 (E_RNA) where: Base-Base interactions energy: -403.576 where: short stacking energy: -156.093 Base-Backbone interact. energy: 0.860 local terms energy: -176.493124 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: -127.800 (S_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: 25 Temperature: 1.050000 Total energy: -704.669882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.669882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.869882 (E_RNA) where: Base-Base interactions energy: -407.465 where: short stacking energy: -155.140 Base-Backbone interact. energy: 2.164 local terms energy: -171.568286 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -11.207 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -711.803559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.803559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.603559 (E_RNA) where: Base-Base interactions energy: -409.400 where: short stacking energy: -161.944 Base-Backbone interact. energy: 1.995 local terms energy: -171.198498 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -707.982515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.982515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.982515 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -156.028 Base-Backbone interact. energy: 4.997 local terms energy: -171.048929 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -25.875 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: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -700.286320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.286320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.486320 (E_RNA) where: Base-Base interactions energy: -404.388 where: short stacking energy: -161.410 Base-Backbone interact. energy: 0.970 local terms energy: -169.069170 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: -127.800 (S_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: 25 Temperature: 1.250000 Total energy: -695.086827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.086827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.086827 (E_RNA) where: Base-Base interactions energy: -399.005 where: short stacking energy: -149.128 Base-Backbone interact. energy: 0.508 local terms energy: -170.589786 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -27.758 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: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -698.297195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.297195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.297195 (E_RNA) where: Base-Base interactions energy: -404.012 where: short stacking energy: -151.566 Base-Backbone interact. energy: 1.416 local terms energy: -169.700944 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -44.529 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: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -689.320886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.320886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.120886 (E_RNA) where: Base-Base interactions energy: -390.039 where: short stacking energy: -150.047 Base-Backbone interact. energy: 1.524 local terms energy: -167.605937 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -722.330594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.330594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.130594 (E_RNA) where: Base-Base interactions energy: -410.549 where: short stacking energy: -163.156 Base-Backbone interact. energy: 1.380 local terms energy: -179.961964 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: -133.200 (S_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: 26 Temperature: 0.950000 Total energy: -715.842882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.842882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.642882 (E_RNA) where: Base-Base interactions energy: -407.416 where: short stacking energy: -161.877 Base-Backbone interact. energy: 1.969 local terms energy: -177.195384 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -718.230698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.230698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.030698 (E_RNA) where: Base-Base interactions energy: -407.772 where: short stacking energy: -163.654 Base-Backbone interact. energy: 2.062 local terms energy: -179.320704 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -701.093149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.093149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.293149 (E_RNA) where: Base-Base interactions energy: -402.898 where: short stacking energy: -158.799 Base-Backbone interact. energy: 1.138 local terms energy: -171.533847 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -9.721 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -708.978767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.978767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.178767 (E_RNA) where: Base-Base interactions energy: -409.983 where: short stacking energy: -159.886 Base-Backbone interact. energy: 1.423 local terms energy: -172.618924 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: -127.800 (S_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: -701.658372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.658372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.258372 (E_RNA) where: Base-Base interactions energy: -401.202 where: short stacking energy: -151.277 Base-Backbone interact. energy: 2.483 local terms energy: -171.539178 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -8.242 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: -131.400 (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: 26 Temperature: 1.200000 Total energy: -694.293834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.293834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.493834 (E_RNA) where: Base-Base interactions energy: -396.507 where: short stacking energy: -157.388 Base-Backbone interact. energy: 0.872 local terms energy: -170.857909 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -704.129247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.129247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.929247 (E_RNA) where: Base-Base interactions energy: -399.416 where: short stacking energy: -155.526 Base-Backbone interact. energy: 1.921 local terms energy: -173.433543 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -10.632 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -698.591527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.591527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.191527 (E_RNA) where: Base-Base interactions energy: -398.226 where: short stacking energy: -153.617 Base-Backbone interact. energy: 1.670 local terms energy: -170.635659 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: -131.400 (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: 26 Temperature: 1.350000 Total energy: -691.832569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.832569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.832569 (E_RNA) where: Base-Base interactions energy: -400.868 where: short stacking energy: -148.937 Base-Backbone interact. energy: 2.356 local terms energy: -167.320439 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -724.607512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.607512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.407512 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -168.255 Base-Backbone interact. energy: 2.423 local terms energy: -174.209719 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -716.899149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.899149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.699149 (E_RNA) where: Base-Base interactions energy: -409.066 where: short stacking energy: -163.531 Base-Backbone interact. energy: 2.156 local terms energy: -176.790014 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -716.672461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.672461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.472461 (E_RNA) where: Base-Base interactions energy: -409.223 where: short stacking energy: -161.224 Base-Backbone interact. energy: 1.992 local terms energy: -176.242003 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: -133.200 (S_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: 27 Temperature: 1.050000 Total energy: -712.100521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.100521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.700521 (E_RNA) where: Base-Base interactions energy: -406.599 where: short stacking energy: -159.791 Base-Backbone interact. energy: 2.063 local terms energy: -176.165074 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -702.401773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.401773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.801773 (E_RNA) where: Base-Base interactions energy: -401.787 where: short stacking energy: -158.879 Base-Backbone interact. energy: 2.152 local terms energy: -173.166532 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -688.905198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.905198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.105198 (E_RNA) where: Base-Base interactions energy: -398.006 where: short stacking energy: -149.782 Base-Backbone interact. energy: 1.768 local terms energy: -164.867787 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -691.660405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.660405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.260405 (E_RNA) where: Base-Base interactions energy: -398.534 where: short stacking energy: -159.878 Base-Backbone interact. energy: 3.516 local terms energy: -165.242380 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -701.854479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.854479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.054479 (E_RNA) where: Base-Base interactions energy: -397.779 where: short stacking energy: -152.085 Base-Backbone interact. energy: 0.807 local terms energy: -177.081591 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -693.476088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.476088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.876088 (E_RNA) where: Base-Base interactions energy: -397.961 where: short stacking energy: -152.368 Base-Backbone interact. energy: 1.394 local terms energy: -167.308945 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -692.963475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.963475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.763475 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -153.423 Base-Backbone interact. energy: 2.468 local terms energy: -170.544192 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -10.097 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -725.809707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.809707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.609707 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -163.008 Base-Backbone interact. energy: 2.238 local terms energy: -176.660235 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: -133.200 (S_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: 28 Temperature: 0.950000 Total energy: -719.766718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.766718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.566718 (E_RNA) where: Base-Base interactions energy: -413.439 where: short stacking energy: -163.114 Base-Backbone interact. energy: 1.597 local terms energy: -174.724727 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: -133.200 (S_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: 28 Temperature: 1.000000 Total energy: -720.891038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.891038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.491038 (E_RNA) where: Base-Base interactions energy: -410.386 where: short stacking energy: -162.951 Base-Backbone interact. energy: 2.033 local terms energy: -181.138742 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -704.482124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.482124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.282124 (E_RNA) where: Base-Base interactions energy: -404.451 where: short stacking energy: -162.802 Base-Backbone interact. energy: 4.600 local terms energy: -171.431775 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -10.576 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -701.916515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.916515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.116515 (E_RNA) where: Base-Base interactions energy: -407.441 where: short stacking energy: -164.816 Base-Backbone interact. energy: 1.524 local terms energy: -168.200332 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: -127.800 (S_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: 28 Temperature: 1.150000 Total energy: -694.165521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.165521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.365521 (E_RNA) where: Base-Base interactions energy: -393.470 where: short stacking energy: -150.197 Base-Backbone interact. energy: 1.952 local terms energy: -174.847194 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -691.877689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.877689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.877689 (E_RNA) where: Base-Base interactions energy: -394.806 where: short stacking energy: -147.855 Base-Backbone interact. energy: 2.867 local terms energy: -173.938786 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -691.637746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.637746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.837746 (E_RNA) where: Base-Base interactions energy: -396.021 where: short stacking energy: -154.637 Base-Backbone interact. energy: 1.659 local terms energy: -169.476544 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -689.743157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.743157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.943157 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -155.658 Base-Backbone interact. energy: 1.817 local terms energy: -170.211876 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -11.668 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -691.262529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.262529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.462529 (E_RNA) where: Base-Base interactions energy: -392.847 where: short stacking energy: -148.955 Base-Backbone interact. energy: 1.730 local terms energy: -172.344885 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -723.498736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.498736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.298736 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -164.764 Base-Backbone interact. energy: 1.940 local terms energy: -174.861384 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: -133.200 (S_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: 29 Temperature: 0.950000 Total energy: -720.244135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.244135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.044135 (E_RNA) where: Base-Base interactions energy: -411.239 where: short stacking energy: -164.019 Base-Backbone interact. energy: 1.856 local terms energy: -177.661041 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -721.718120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.718120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.518120 (E_RNA) where: Base-Base interactions energy: -410.038 where: short stacking energy: -164.848 Base-Backbone interact. energy: 2.042 local terms energy: -180.522983 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -710.380711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.380711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.780711 (E_RNA) where: Base-Base interactions energy: -410.830 where: short stacking energy: -166.960 Base-Backbone interact. energy: 1.876 local terms energy: -171.827326 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -716.832545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.832545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632545 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -166.011 Base-Backbone interact. energy: 1.408 local terms energy: -176.736100 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: -133.200 (S_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: 29 Temperature: 1.150000 Total energy: -701.167581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.167581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.367581 (E_RNA) where: Base-Base interactions energy: -404.497 where: short stacking energy: -154.481 Base-Backbone interact. energy: 2.059 local terms energy: -170.929094 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -691.196699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.196699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.396699 (E_RNA) where: Base-Base interactions energy: -396.713 where: short stacking energy: -152.738 Base-Backbone interact. energy: 1.972 local terms energy: -168.655843 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: -127.800 (S_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: 29 Temperature: 1.250000 Total energy: -704.228101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.228101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.028101 (E_RNA) where: Base-Base interactions energy: -402.441 where: short stacking energy: -156.691 Base-Backbone interact. energy: 2.746 local terms energy: -171.332370 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -699.011749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.011749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.211749 (E_RNA) where: Base-Base interactions energy: -400.926 where: short stacking energy: -157.371 Base-Backbone interact. energy: 1.419 local terms energy: -171.705442 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -700.892461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.892461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.092461 (E_RNA) where: Base-Base interactions energy: -400.082 where: short stacking energy: -157.000 Base-Backbone interact. energy: 1.946 local terms energy: -174.956284 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -723.496616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.496616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.296616 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.033 local terms energy: -178.637557 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: -133.200 (S_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: 30 Temperature: 0.950000 Total energy: -720.860292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.860292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.460292 (E_RNA) where: Base-Base interactions energy: -411.104 where: short stacking energy: -163.072 Base-Backbone interact. energy: 1.889 local terms energy: -180.245008 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -707.517556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.517556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.117556 (E_RNA) where: Base-Base interactions energy: -402.741 where: short stacking energy: -154.394 Base-Backbone interact. energy: 2.030 local terms energy: -175.407116 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -716.928247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.928247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.728247 (E_RNA) where: Base-Base interactions energy: -406.064 where: short stacking energy: -160.064 Base-Backbone interact. energy: 1.837 local terms energy: -179.501484 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: -133.200 (S_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: 30 Temperature: 1.100000 Total energy: -706.368851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.368851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.168851 (E_RNA) where: Base-Base interactions energy: -410.779 where: short stacking energy: -161.113 Base-Backbone interact. energy: 2.246 local terms energy: -164.636087 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: -133.200 (S_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: 30 Temperature: 1.150000 Total energy: -701.132494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.132494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.732494 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -158.758 Base-Backbone interact. energy: 1.648 local terms energy: -172.710329 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: -131.400 (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: 30 Temperature: 1.200000 Total energy: -702.893945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.893945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.693945 (E_RNA) where: Base-Base interactions energy: -393.546 where: short stacking energy: -156.938 Base-Backbone interact. energy: 2.049 local terms energy: -178.196398 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -694.214466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.214466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.214466 (E_RNA) where: Base-Base interactions energy: -404.971 where: short stacking energy: -154.017 Base-Backbone interact. energy: 1.681 local terms energy: -164.923982 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -11.368 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -30.095 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: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -689.443627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.443627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.643627 (E_RNA) where: Base-Base interactions energy: -397.805 where: short stacking energy: -153.120 Base-Backbone interact. energy: 1.781 local terms energy: -165.619420 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -701.620334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.620334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.820334 (E_RNA) where: Base-Base interactions energy: -401.079 where: short stacking energy: -156.305 Base-Backbone interact. energy: 2.208 local terms energy: -174.949658 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -725.859323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.859323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.659323 (E_RNA) where: Base-Base interactions energy: -418.899 where: short stacking energy: -167.154 Base-Backbone interact. energy: 1.611 local terms energy: -175.371273 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: -133.200 (S_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: 31 Temperature: 0.950000 Total energy: -722.469529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.469529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.269529 (E_RNA) where: Base-Base interactions energy: -409.484 where: short stacking energy: -161.117 Base-Backbone interact. energy: 2.052 local terms energy: -181.836760 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -711.125986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.125986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.325986 (E_RNA) where: Base-Base interactions energy: -410.048 where: short stacking energy: -157.992 Base-Backbone interact. energy: 1.649 local terms energy: -174.926603 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: -127.800 (S_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: 31 Temperature: 1.050000 Total energy: -703.782027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.782027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.582027 (E_RNA) where: Base-Base interactions energy: -404.709 where: short stacking energy: -151.332 Base-Backbone interact. energy: 2.114 local terms energy: -167.986674 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -698.107047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.107047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107047 (E_RNA) where: Base-Base interactions energy: -404.704 where: short stacking energy: -157.096 Base-Backbone interact. energy: 3.127 local terms energy: -170.530090 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -46.986 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: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -692.594178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.594178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.794178 (E_RNA) where: Base-Base interactions energy: -398.323 where: short stacking energy: -156.964 Base-Backbone interact. energy: 1.288 local terms energy: -167.758853 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -10.901 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -701.852625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.852625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.852625 (E_RNA) where: Base-Base interactions energy: -401.578 where: short stacking energy: -158.920 Base-Backbone interact. energy: 1.882 local terms energy: -176.156530 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -27.594 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: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -695.761167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.761167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.961167 (E_RNA) where: Base-Base interactions energy: -407.783 where: short stacking energy: -152.943 Base-Backbone interact. energy: 1.225 local terms energy: -161.403556 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -705.297315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.297315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.897315 (E_RNA) where: Base-Base interactions energy: -404.291 where: short stacking energy: -153.265 Base-Backbone interact. energy: 1.988 local terms energy: -171.594928 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -689.773415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.773415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.173415 (E_RNA) where: Base-Base interactions energy: -398.756 where: short stacking energy: -155.672 Base-Backbone interact. energy: 1.930 local terms energy: -163.347023 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -722.275883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.275883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.875883 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -162.985 Base-Backbone interact. energy: 2.176 local terms energy: -181.015894 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -723.663392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.663392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.463392 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -163.653 Base-Backbone interact. energy: 1.877 local terms energy: -179.838671 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -714.932071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.932071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.732071 (E_RNA) where: Base-Base interactions energy: -409.919 where: short stacking energy: -157.707 Base-Backbone interact. energy: 1.803 local terms energy: -173.615745 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -712.781599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.781599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.381599 (E_RNA) where: Base-Base interactions energy: -414.995 where: short stacking energy: -159.525 Base-Backbone interact. energy: 2.875 local terms energy: -169.261394 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -700.570810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.570810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.770810 (E_RNA) where: Base-Base interactions energy: -400.703 where: short stacking energy: -161.183 Base-Backbone interact. energy: 1.609 local terms energy: -173.676390 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -697.911977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.911977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.711977 (E_RNA) where: Base-Base interactions energy: -399.806 where: short stacking energy: -157.092 Base-Backbone interact. energy: 1.845 local terms energy: -166.750218 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -7.615 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -701.436304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.436304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.636304 (E_RNA) where: Base-Base interactions energy: -403.244 where: short stacking energy: -154.713 Base-Backbone interact. energy: 2.032 local terms energy: -172.424784 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -697.096456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.096456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.296456 (E_RNA) where: Base-Base interactions energy: -397.082 where: short stacking energy: -148.595 Base-Backbone interact. energy: 2.009 local terms energy: -174.223738 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -692.988430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.988430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.988430 (E_RNA) where: Base-Base interactions energy: -392.137 where: short stacking energy: -151.586 Base-Backbone interact. energy: 1.972 local terms energy: -176.823607 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -681.105225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.105225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.905225 (E_RNA) where: Base-Base interactions energy: -396.483 where: short stacking energy: -157.912 Base-Backbone interact. energy: 3.184 local terms energy: -163.605953 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -6.764 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -731.431198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.431198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.231198 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -166.463 Base-Backbone interact. energy: 0.351 local terms energy: -182.538455 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -716.844437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.844437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.644437 (E_RNA) where: Base-Base interactions energy: -407.263 where: short stacking energy: -159.108 Base-Backbone interact. energy: 0.391 local terms energy: -176.772141 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: -133.200 (S_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: 33 Temperature: 1.000000 Total energy: -709.607200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.607200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207200 (E_RNA) where: Base-Base interactions energy: -411.218 where: short stacking energy: -162.500 Base-Backbone interact. energy: 1.815 local terms energy: -168.804367 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -709.538505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.538505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.938505 (E_RNA) where: Base-Base interactions energy: -405.643 where: short stacking energy: -157.938 Base-Backbone interact. energy: -1.208 local terms energy: -173.088187 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -707.964798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.964798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.764798 (E_RNA) where: Base-Base interactions energy: -400.769 where: short stacking energy: -155.484 Base-Backbone interact. energy: 2.130 local terms energy: -176.125759 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -700.434873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.434873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.434873 (E_RNA) where: Base-Base interactions energy: -408.555 where: short stacking energy: -149.957 Base-Backbone interact. energy: 1.967 local terms energy: -167.846403 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -709.381875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.381875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.181875 (E_RNA) where: Base-Base interactions energy: -399.598 where: short stacking energy: -153.718 Base-Backbone interact. energy: 2.041 local terms energy: -178.623946 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -693.541813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.541813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.741813 (E_RNA) where: Base-Base interactions energy: -396.122 where: short stacking energy: -156.191 Base-Backbone interact. energy: 1.100 local terms energy: -170.719172 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -698.820944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.820944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.620944 (E_RNA) where: Base-Base interactions energy: -395.360 where: short stacking energy: -152.520 Base-Backbone interact. energy: 2.093 local terms energy: -172.354120 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -688.095148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.095148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.295148 (E_RNA) where: Base-Base interactions energy: -392.161 where: short stacking energy: -148.746 Base-Backbone interact. energy: 2.225 local terms energy: -170.359383 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -728.667083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.667083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.467083 (E_RNA) where: Base-Base interactions energy: -414.736 where: short stacking energy: -166.388 Base-Backbone interact. energy: 1.955 local terms energy: -182.686221 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: -133.200 (S_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: 34 Temperature: 0.950000 Total energy: -727.042910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.042910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.842910 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -165.420 Base-Backbone interact. energy: 1.812 local terms energy: -178.856337 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -713.378377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.378377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.578377 (E_RNA) where: Base-Base interactions energy: -407.151 where: short stacking energy: -163.069 Base-Backbone interact. energy: 1.197 local terms energy: -179.624439 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: -127.800 (S_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: 34 Temperature: 1.050000 Total energy: -707.005232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.005232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.605232 (E_RNA) where: Base-Base interactions energy: -403.545 where: short stacking energy: -156.651 Base-Backbone interact. energy: 1.794 local terms energy: -173.853803 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -708.838519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.838519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.638519 (E_RNA) where: Base-Base interactions energy: -402.555 where: short stacking energy: -157.316 Base-Backbone interact. energy: 1.972 local terms energy: -175.054815 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -714.846533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.846533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.446533 (E_RNA) where: Base-Base interactions energy: -409.186 where: short stacking energy: -159.259 Base-Backbone interact. energy: -1.585 local terms energy: -172.674676 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: -131.400 (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: 34 Temperature: 1.200000 Total energy: -698.119709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.119709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.519709 (E_RNA) where: Base-Base interactions energy: -400.709 where: short stacking energy: -158.670 Base-Backbone interact. energy: 1.732 local terms energy: -169.543019 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -695.985709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.985709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.185709 (E_RNA) where: Base-Base interactions energy: -402.641 where: short stacking energy: -158.057 Base-Backbone interact. energy: 2.289 local terms energy: -167.833494 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -689.817379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.817379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.817379 (E_RNA) where: Base-Base interactions energy: -398.298 where: short stacking energy: -146.587 Base-Backbone interact. energy: 1.356 local terms energy: -166.875634 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -27.486 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: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -683.323369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.323369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.523369 (E_RNA) where: Base-Base interactions energy: -396.954 where: short stacking energy: -156.179 Base-Backbone interact. energy: 1.323 local terms energy: -159.892340 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -10.187 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -716.721005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.721005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.521005 (E_RNA) where: Base-Base interactions energy: -407.978 where: short stacking energy: -161.185 Base-Backbone interact. energy: 1.248 local terms energy: -176.790586 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -11.929 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: -133.200 (S_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: 35 Temperature: 0.950000 Total energy: -710.911378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.911378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.911378 (E_RNA) where: Base-Base interactions energy: -410.639 where: short stacking energy: -158.711 Base-Backbone interact. energy: 3.027 local terms energy: -177.299318 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -43.488 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: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -720.890122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.890122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.690122 (E_RNA) where: Base-Base interactions energy: -410.074 where: short stacking energy: -161.678 Base-Backbone interact. energy: 1.246 local terms energy: -178.862174 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -705.861823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.861823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.661823 (E_RNA) where: Base-Base interactions energy: -400.909 where: short stacking energy: -158.305 Base-Backbone interact. energy: 4.288 local terms energy: -176.040894 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: -133.200 (S_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: 35 Temperature: 1.100000 Total energy: -725.548651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.548651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.148651 (E_RNA) where: Base-Base interactions energy: -418.819 where: short stacking energy: -165.977 Base-Backbone interact. energy: 2.986 local terms energy: -178.315256 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -700.801030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.801030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.201030 (E_RNA) where: Base-Base interactions energy: -397.261 where: short stacking energy: -154.715 Base-Backbone interact. energy: 2.076 local terms energy: -176.015852 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -709.446173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.446173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.046173 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -163.303 Base-Backbone interact. energy: 1.061 local terms energy: -172.600256 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -691.289058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.289058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.889058 (E_RNA) where: Base-Base interactions energy: -398.233 where: short stacking energy: -154.310 Base-Backbone interact. energy: 2.111 local terms energy: -163.767059 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: -131.400 (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: 35 Temperature: 1.300000 Total energy: -689.696673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.696673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.096673 (E_RNA) where: Base-Base interactions energy: -391.756 where: short stacking energy: -153.550 Base-Backbone interact. energy: 1.932 local terms energy: -170.272951 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -9.620 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -696.907908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.907908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.307908 (E_RNA) where: Base-Base interactions energy: -397.443 where: short stacking energy: -151.761 Base-Backbone interact. energy: 1.925 local terms energy: -171.790116 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -711.433249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.433249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.633249 (E_RNA) where: Base-Base interactions energy: -419.879 where: short stacking energy: -157.886 Base-Backbone interact. energy: 1.562 local terms energy: -165.315712 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -11.418 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -720.148289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.148289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.948289 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -161.532 Base-Backbone interact. energy: 1.149 local terms energy: -178.495463 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -708.603785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.603785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.203785 (E_RNA) where: Base-Base interactions energy: -401.194 where: short stacking energy: -159.748 Base-Backbone interact. energy: 1.943 local terms energy: -177.952241 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -722.165048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.165048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.965048 (E_RNA) where: Base-Base interactions energy: -412.183 where: short stacking energy: -164.446 Base-Backbone interact. energy: 1.992 local terms energy: -178.774559 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -703.766669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.766669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.766669 (E_RNA) where: Base-Base interactions energy: -408.069 where: short stacking energy: -151.407 Base-Backbone interact. energy: 1.955 local terms energy: -171.652340 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -40.240 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: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -717.275539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.275539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.075539 (E_RNA) where: Base-Base interactions energy: -410.574 where: short stacking energy: -150.591 Base-Backbone interact. energy: 1.935 local terms energy: -175.436980 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -10.402 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -703.887670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.887670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.087670 (E_RNA) where: Base-Base interactions energy: -402.233 where: short stacking energy: -159.389 Base-Backbone interact. energy: 1.824 local terms energy: -175.678499 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: -127.800 (S_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: 36 Temperature: 1.250000 Total energy: -704.552237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.552237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.152237 (E_RNA) where: Base-Base interactions energy: -398.543 where: short stacking energy: -157.556 Base-Backbone interact. energy: 0.798 local terms energy: -175.407149 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -692.253943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.253943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.453943 (E_RNA) where: Base-Base interactions energy: -399.649 where: short stacking energy: -151.224 Base-Backbone interact. energy: 2.463 local terms energy: -167.267614 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -688.112740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.112740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912740 (E_RNA) where: Base-Base interactions energy: -393.292 where: short stacking energy: -148.875 Base-Backbone interact. energy: 1.543 local terms energy: -163.164341 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -11.365 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: -133.200 (S_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: 37 Temperature: 0.900000 Total energy: -715.454218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.454218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.454218 (E_RNA) where: Base-Base interactions energy: -420.500 where: short stacking energy: -158.001 Base-Backbone interact. energy: 1.927 local terms energy: -170.880955 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -10.520 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -720.404744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.404744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.204744 (E_RNA) where: Base-Base interactions energy: -408.370 where: short stacking energy: -163.551 Base-Backbone interact. energy: 1.081 local terms energy: -179.915763 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -708.305451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.305451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.305451 (E_RNA) where: Base-Base interactions energy: -410.304 where: short stacking energy: -163.548 Base-Backbone interact. energy: 3.487 local terms energy: -175.488449 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -28.658 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: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -701.915424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.915424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.515424 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -155.488 Base-Backbone interact. energy: 2.624 local terms energy: -174.098137 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -712.786208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.786208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.586208 (E_RNA) where: Base-Base interactions energy: -406.928 where: short stacking energy: -159.081 Base-Backbone interact. energy: 1.992 local terms energy: -174.650519 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: -133.200 (S_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: 37 Temperature: 1.150000 Total energy: -706.332152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.332152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.932152 (E_RNA) where: Base-Base interactions energy: -403.395 where: short stacking energy: -161.424 Base-Backbone interact. energy: 2.139 local terms energy: -173.675594 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -714.295202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.295202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.095202 (E_RNA) where: Base-Base interactions energy: -406.699 where: short stacking energy: -159.693 Base-Backbone interact. energy: 1.779 local terms energy: -176.175413 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: -133.200 (S_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: 37 Temperature: 1.250000 Total energy: -704.974524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.974524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.774524 (E_RNA) where: Base-Base interactions energy: -398.659 where: short stacking energy: -153.099 Base-Backbone interact. energy: 4.720 local terms energy: -177.836082 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: -133.200 (S_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: 37 Temperature: 1.300000 Total energy: -696.457874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.457874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.657874 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -152.723 Base-Backbone interact. energy: 0.396 local terms energy: -167.426483 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -696.866811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.866811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.066811 (E_RNA) where: Base-Base interactions energy: -407.469 where: short stacking energy: -153.702 Base-Backbone interact. energy: 3.564 local terms energy: -165.161261 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -723.847705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.847705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.047705 (E_RNA) where: Base-Base interactions energy: -425.441 where: short stacking energy: -162.223 Base-Backbone interact. energy: 1.918 local terms energy: -172.524871 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -715.592589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.592589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.392589 (E_RNA) where: Base-Base interactions energy: -409.457 where: short stacking energy: -161.134 Base-Backbone interact. energy: 2.106 local terms energy: -175.041750 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: -133.200 (S_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: 38 Temperature: 1.000000 Total energy: -716.871227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.871227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.071227 (E_RNA) where: Base-Base interactions energy: -417.061 where: short stacking energy: -162.330 Base-Backbone interact. energy: 2.407 local terms energy: -174.416772 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -711.396406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.396406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.996406 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -162.744 Base-Backbone interact. energy: 2.417 local terms energy: -173.823359 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -716.765148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.765148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.565148 (E_RNA) where: Base-Base interactions energy: -409.428 where: short stacking energy: -160.329 Base-Backbone interact. energy: 2.675 local terms energy: -176.812547 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -715.796924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.796924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.596924 (E_RNA) where: Base-Base interactions energy: -412.105 where: short stacking energy: -163.007 Base-Backbone interact. energy: 2.006 local terms energy: -172.497666 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: -133.200 (S_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: 38 Temperature: 1.200000 Total energy: -712.039467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.039467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.839467 (E_RNA) where: Base-Base interactions energy: -410.038 where: short stacking energy: -163.497 Base-Backbone interact. energy: 1.837 local terms energy: -170.638982 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: -133.200 (S_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: 38 Temperature: 1.250000 Total energy: -711.508686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.508686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.308686 (E_RNA) where: Base-Base interactions energy: -409.682 where: short stacking energy: -159.517 Base-Backbone interact. energy: 2.388 local terms energy: -171.014849 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -695.259008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.259008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.259008 (E_RNA) where: Base-Base interactions energy: -399.378 where: short stacking energy: -152.990 Base-Backbone interact. energy: 1.500 local terms energy: -171.380903 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -26.672 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: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -687.864615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.864615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.864615 (E_RNA) where: Base-Base interactions energy: -397.112 where: short stacking energy: -149.347 Base-Backbone interact. energy: 1.456 local terms energy: -166.208692 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -41.578 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: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -724.743987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.743987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.943987 (E_RNA) where: Base-Base interactions energy: -421.373 where: short stacking energy: -158.228 Base-Backbone interact. energy: 2.572 local terms energy: -178.143085 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: -127.800 (S_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: -716.806795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.806795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.606795 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -162.074 Base-Backbone interact. energy: 2.116 local terms energy: -171.200963 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -714.245098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.245098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.045098 (E_RNA) where: Base-Base interactions energy: -407.030 where: short stacking energy: -162.035 Base-Backbone interact. energy: 2.090 local terms energy: -176.105523 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: -133.200 (S_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: 39 Temperature: 1.050000 Total energy: -718.063488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.063488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.863488 (E_RNA) where: Base-Base interactions energy: -408.862 where: short stacking energy: -162.117 Base-Backbone interact. energy: 3.006 local terms energy: -179.007627 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -11.209 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -699.928177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.928177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.328177 (E_RNA) where: Base-Base interactions energy: -402.077 where: short stacking energy: -158.212 Base-Backbone interact. energy: 2.016 local terms energy: -170.267427 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -8.418 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: -129.600 (S_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: 39 Temperature: 1.150000 Total energy: -713.939351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.939351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.739351 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -161.624 Base-Backbone interact. energy: 2.048 local terms energy: -178.814645 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -715.022021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.022021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.822021 (E_RNA) where: Base-Base interactions energy: -411.759 where: short stacking energy: -164.040 Base-Backbone interact. energy: 1.926 local terms energy: -171.989667 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -708.877794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.877794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.677794 (E_RNA) where: Base-Base interactions energy: -401.724 where: short stacking energy: -157.018 Base-Backbone interact. energy: 2.033 local terms energy: -175.986285 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: -133.200 (S_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: 39 Temperature: 1.300000 Total energy: -700.047140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.047140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.847140 (E_RNA) where: Base-Base interactions energy: -401.823 where: short stacking energy: -157.843 Base-Backbone interact. energy: 2.119 local terms energy: -167.143173 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: -133.200 (S_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: 39 Temperature: 1.350000 Total energy: -687.771121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.771121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.371121 (E_RNA) where: Base-Base interactions energy: -393.237 where: short stacking energy: -148.864 Base-Backbone interact. energy: 1.992 local terms energy: -165.126030 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -9.718 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -725.751480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.751480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.351480 (E_RNA) where: Base-Base interactions energy: -413.155 where: short stacking energy: -162.453 Base-Backbone interact. energy: 1.637 local terms energy: -182.833158 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -722.612813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.612813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.212813 (E_RNA) where: Base-Base interactions energy: -411.070 where: short stacking energy: -166.257 Base-Backbone interact. energy: 2.113 local terms energy: -182.256115 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: -131.400 (S_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: 40 Temperature: 1.000000 Total energy: -721.060411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.060411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.860411 (E_RNA) where: Base-Base interactions energy: -411.553 where: short stacking energy: -163.368 Base-Backbone interact. energy: 2.068 local terms energy: -178.375523 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: -133.200 (S_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: 40 Temperature: 1.050000 Total energy: -717.367293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.367293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.167293 (E_RNA) where: Base-Base interactions energy: -412.976 where: short stacking energy: -164.893 Base-Backbone interact. energy: 1.440 local terms energy: -172.631464 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: -133.200 (S_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: 40 Temperature: 1.100000 Total energy: -714.945107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.945107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.745107 (E_RNA) where: Base-Base interactions energy: -407.035 where: short stacking energy: -159.056 Base-Backbone interact. energy: 1.408 local terms energy: -176.117319 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: -133.200 (S_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: 40 Temperature: 1.150000 Total energy: -701.044718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.044718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.644718 (E_RNA) where: Base-Base interactions energy: -398.230 where: short stacking energy: -148.022 Base-Backbone interact. energy: 1.374 local terms energy: -172.789132 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -9.404 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -696.163446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.163446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.163446 (E_RNA) where: Base-Base interactions energy: -405.711 where: short stacking energy: -152.000 Base-Backbone interact. energy: 2.237 local terms energy: -166.689584 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -707.407582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.407582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.207582 (E_RNA) where: Base-Base interactions energy: -402.874 where: short stacking energy: -159.990 Base-Backbone interact. energy: 1.399 local terms energy: -172.732406 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: -133.200 (S_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: 40 Temperature: 1.300000 Total energy: -689.825012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.825012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.825012 (E_RNA) where: Base-Base interactions energy: -398.321 where: short stacking energy: -151.425 Base-Backbone interact. energy: 2.470 local terms energy: -167.974184 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -28.724 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: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -703.330636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.330636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.930636 (E_RNA) where: Base-Base interactions energy: -404.443 where: short stacking energy: -156.200 Base-Backbone interact. energy: 1.900 local terms energy: -169.387301 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -727.862090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.862090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.662090 (E_RNA) where: Base-Base interactions energy: -411.570 where: short stacking energy: -162.183 Base-Backbone interact. energy: 2.026 local terms energy: -185.118084 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: -133.200 (S_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: -717.618110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.618110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.418110 (E_RNA) where: Base-Base interactions energy: -407.627 where: short stacking energy: -158.057 Base-Backbone interact. energy: 2.065 local terms energy: -178.856158 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: -133.200 (S_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: 41 Temperature: 1.000000 Total energy: -720.879751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.879751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.679751 (E_RNA) where: Base-Base interactions energy: -407.710 where: short stacking energy: -162.664 Base-Backbone interact. energy: 1.930 local terms energy: -181.900111 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -702.951540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.951540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.751540 (E_RNA) where: Base-Base interactions energy: -404.294 where: short stacking energy: -152.898 Base-Backbone interact. energy: 2.022 local terms energy: -176.480296 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -700.174825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.174825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174825 (E_RNA) where: Base-Base interactions energy: -412.016 where: short stacking energy: -155.005 Base-Backbone interact. energy: 0.796 local terms energy: -162.954916 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -9.603 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -28.488 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: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -704.778401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.778401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.578401 (E_RNA) where: Base-Base interactions energy: -398.020 where: short stacking energy: -152.343 Base-Backbone interact. energy: 2.067 local terms energy: -175.625543 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: -133.200 (S_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: 41 Temperature: 1.200000 Total energy: -696.230782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.230782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.430782 (E_RNA) where: Base-Base interactions energy: -401.438 where: short stacking energy: -154.513 Base-Backbone interact. energy: 0.148 local terms energy: -167.141277 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -693.361606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.361606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.561606 (E_RNA) where: Base-Base interactions energy: -403.845 where: short stacking energy: -161.383 Base-Backbone interact. energy: 0.821 local terms energy: -162.538463 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -5.765 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -683.774017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.774017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.974017 (E_RNA) where: Base-Base interactions energy: -389.319 where: short stacking energy: -150.723 Base-Backbone interact. energy: 1.121 local terms energy: -167.775968 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: -127.800 (S_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: 41 Temperature: 1.350000 Total energy: -687.588491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.588491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.788491 (E_RNA) where: Base-Base interactions energy: -387.447 where: short stacking energy: -147.035 Base-Backbone interact. energy: 2.262 local terms energy: -174.603446 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -10.819 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -726.809613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.809613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.409613 (E_RNA) where: Base-Base interactions energy: -417.750 where: short stacking energy: -164.756 Base-Backbone interact. energy: 0.991 local terms energy: -178.650189 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -717.267134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.267134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.867134 (E_RNA) where: Base-Base interactions energy: -408.726 where: short stacking energy: -160.687 Base-Backbone interact. energy: 1.994 local terms energy: -179.135428 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: -131.400 (S_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: 42 Temperature: 1.000000 Total energy: -710.887024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.887024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.487024 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -157.116 Base-Backbone interact. energy: 1.953 local terms energy: -178.975219 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -715.815664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.815664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.415664 (E_RNA) where: Base-Base interactions energy: -405.389 where: short stacking energy: -162.013 Base-Backbone interact. energy: 1.986 local terms energy: -181.012442 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -700.026341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.026341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.226341 (E_RNA) where: Base-Base interactions energy: -397.678 where: short stacking energy: -153.187 Base-Backbone interact. energy: 3.241 local terms energy: -177.789289 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -696.089470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.089470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.289470 (E_RNA) where: Base-Base interactions energy: -400.400 where: short stacking energy: -153.822 Base-Backbone interact. energy: 1.996 local terms energy: -169.884717 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -694.898224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.898224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.098224 (E_RNA) where: Base-Base interactions energy: -401.808 where: short stacking energy: -154.187 Base-Backbone interact. energy: 1.118 local terms energy: -166.408581 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: -127.800 (S_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: 42 Temperature: 1.250000 Total energy: -687.979765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.979765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.979765 (E_RNA) where: Base-Base interactions energy: -393.765 where: short stacking energy: -146.677 Base-Backbone interact. energy: 3.804 local terms energy: -172.018619 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -696.383988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.383988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.983988 (E_RNA) where: Base-Base interactions energy: -402.451 where: short stacking energy: -158.930 Base-Backbone interact. energy: 2.324 local terms energy: -164.857402 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -681.406644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.406644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.406644 (E_RNA) where: Base-Base interactions energy: -392.233 where: short stacking energy: -152.286 Base-Backbone interact. energy: 1.913 local terms energy: -165.087163 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -725.286306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.286306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.086306 (E_RNA) where: Base-Base interactions energy: -416.632 where: short stacking energy: -165.641 Base-Backbone interact. energy: 1.933 local terms energy: -177.387284 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -11.347 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: -133.200 (S_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: -724.848511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.848511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.648511 (E_RNA) where: Base-Base interactions energy: -410.228 where: short stacking energy: -161.223 Base-Backbone interact. energy: 2.059 local terms energy: -183.479160 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: -133.200 (S_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: 43 Temperature: 1.000000 Total energy: -720.975244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.975244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.775244 (E_RNA) where: Base-Base interactions energy: -413.745 where: short stacking energy: -167.482 Base-Backbone interact. energy: 1.781 local terms energy: -175.811541 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -714.456811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.456811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.056811 (E_RNA) where: Base-Base interactions energy: -416.031 where: short stacking energy: -164.843 Base-Backbone interact. energy: 1.817 local terms energy: -168.842579 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -11.378 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -711.723800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.723800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.123800 (E_RNA) where: Base-Base interactions energy: -407.390 where: short stacking energy: -161.805 Base-Backbone interact. energy: 1.247 local terms energy: -175.980251 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -705.236968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.236968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.436968 (E_RNA) where: Base-Base interactions energy: -404.751 where: short stacking energy: -163.211 Base-Backbone interact. energy: 1.052 local terms energy: -173.738114 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -704.376870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.376870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.376870 (E_RNA) where: Base-Base interactions energy: -411.910 where: short stacking energy: -157.813 Base-Backbone interact. energy: 2.054 local terms energy: -168.520753 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -10.290 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -28.559 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: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -706.967975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.967975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.367975 (E_RNA) where: Base-Base interactions energy: -407.365 where: short stacking energy: -160.509 Base-Backbone interact. energy: 4.355 local terms energy: -174.357453 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: -129.600 (S_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: 43 Temperature: 1.300000 Total energy: -703.407154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.407154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.207154 (E_RNA) where: Base-Base interactions energy: -401.395 where: short stacking energy: -154.419 Base-Backbone interact. energy: 1.094 local terms energy: -169.906237 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: -133.200 (S_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: 43 Temperature: 1.350000 Total energy: -700.676118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.676118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.076118 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -157.163 Base-Backbone interact. energy: 2.531 local terms energy: -172.727249 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -726.643065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.643065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.443065 (E_RNA) where: Base-Base interactions energy: -416.057 where: short stacking energy: -164.580 Base-Backbone interact. energy: 2.112 local terms energy: -179.497984 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -718.848364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.848364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.448364 (E_RNA) where: Base-Base interactions energy: -410.940 where: short stacking energy: -162.956 Base-Backbone interact. energy: 1.929 local terms energy: -178.437590 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -12.083 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -718.019342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.019342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.819342 (E_RNA) where: Base-Base interactions energy: -407.659 where: short stacking energy: -162.734 Base-Backbone interact. energy: 2.073 local terms energy: -179.233628 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: -133.200 (S_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: 44 Temperature: 1.050000 Total energy: -703.891865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.891865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.491865 (E_RNA) where: Base-Base interactions energy: -399.669 where: short stacking energy: -156.752 Base-Backbone interact. energy: 1.872 local terms energy: -174.694531 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -708.075062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.075062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.475062 (E_RNA) where: Base-Base interactions energy: -399.154 where: short stacking energy: -162.245 Base-Backbone interact. energy: 1.913 local terms energy: -181.233409 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: -129.600 (S_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: 44 Temperature: 1.150000 Total energy: -697.288405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.288405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.288405 (E_RNA) where: Base-Base interactions energy: -402.485 where: short stacking energy: -159.570 Base-Backbone interact. energy: 1.158 local terms energy: -169.961323 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -701.705799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.705799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.305799 (E_RNA) where: Base-Base interactions energy: -403.064 where: short stacking energy: -158.512 Base-Backbone interact. energy: 1.935 local terms energy: -169.177361 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -9.968 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -701.763126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.763126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.363126 (E_RNA) where: Base-Base interactions energy: -402.845 where: short stacking energy: -157.236 Base-Backbone interact. energy: 1.426 local terms energy: -168.944196 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: -131.400 (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: 44 Temperature: 1.300000 Total energy: -693.340057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.340057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.940057 (E_RNA) where: Base-Base interactions energy: -391.384 where: short stacking energy: -148.035 Base-Backbone interact. energy: 1.991 local terms energy: -172.547934 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: -131.400 (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: 44 Temperature: 1.350000 Total energy: -682.147760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.147760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.147760 (E_RNA) where: Base-Base interactions energy: -395.527 where: short stacking energy: -145.797 Base-Backbone interact. energy: 2.114 local terms energy: -162.735090 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -41.483 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: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -728.301792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.301792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.101792 (E_RNA) where: Base-Base interactions energy: -416.666 where: short stacking energy: -164.487 Base-Backbone interact. energy: 1.287 local terms energy: -179.722821 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -721.502807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.502807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.102807 (E_RNA) where: Base-Base interactions energy: -416.843 where: short stacking energy: -165.334 Base-Backbone interact. energy: 2.418 local terms energy: -175.678150 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -723.959031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.959031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.759031 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -161.876 Base-Backbone interact. energy: 2.042 local terms energy: -181.286465 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: -133.200 (S_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: 45 Temperature: 1.050000 Total energy: -707.233991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.233991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.433991 (E_RNA) where: Base-Base interactions energy: -404.275 where: short stacking energy: -157.523 Base-Backbone interact. energy: 0.659 local terms energy: -175.818223 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -707.864743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.864743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.264743 (E_RNA) where: Base-Base interactions energy: -401.278 where: short stacking energy: -158.484 Base-Backbone interact. energy: 2.071 local terms energy: -179.057691 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: -129.600 (S_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: 45 Temperature: 1.150000 Total energy: -712.996231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.996231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.796231 (E_RNA) where: Base-Base interactions energy: -412.750 where: short stacking energy: -164.575 Base-Backbone interact. energy: 4.796 local terms energy: -171.842338 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: -133.200 (S_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: 45 Temperature: 1.200000 Total energy: -697.059823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.059823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.659823 (E_RNA) where: Base-Base interactions energy: -400.536 where: short stacking energy: -159.299 Base-Backbone interact. energy: 1.895 local terms energy: -167.018847 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -700.504326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.504326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.504326 (E_RNA) where: Base-Base interactions energy: -401.091 where: short stacking energy: -152.995 Base-Backbone interact. energy: 1.561 local terms energy: -174.974333 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -29.128 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: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -707.540680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.540680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.140680 (E_RNA) where: Base-Base interactions energy: -400.008 where: short stacking energy: -161.360 Base-Backbone interact. energy: 1.978 local terms energy: -178.110094 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: -131.400 (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: 45 Temperature: 1.350000 Total energy: -688.577102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.577102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.777102 (E_RNA) where: Base-Base interactions energy: -397.635 where: short stacking energy: -154.257 Base-Backbone interact. energy: 2.053 local terms energy: -165.195781 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -9.303 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -725.310370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.310370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.110370 (E_RNA) where: Base-Base interactions energy: -413.809 where: short stacking energy: -164.222 Base-Backbone interact. energy: 2.757 local terms energy: -181.058094 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: -133.200 (S_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: 46 Temperature: 0.950000 Total energy: -720.966361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.966361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.766361 (E_RNA) where: Base-Base interactions energy: -413.194 where: short stacking energy: -164.221 Base-Backbone interact. energy: 2.074 local terms energy: -176.647110 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: -133.200 (S_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: 46 Temperature: 1.000000 Total energy: -709.990124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.990124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.590124 (E_RNA) where: Base-Base interactions energy: -403.425 where: short stacking energy: -157.898 Base-Backbone interact. energy: 1.782 local terms energy: -176.947471 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -713.672296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.672296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.072296 (E_RNA) where: Base-Base interactions energy: -407.488 where: short stacking energy: -165.330 Base-Backbone interact. energy: 2.215 local terms energy: -178.798887 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -713.510458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.510458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.310458 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -163.138 Base-Backbone interact. energy: 2.134 local terms energy: -171.129545 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -694.633366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.633366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.833366 (E_RNA) where: Base-Base interactions energy: -397.564 where: short stacking energy: -156.975 Base-Backbone interact. energy: 1.859 local terms energy: -171.128055 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -700.693192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.693192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493192 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -148.483 Base-Backbone interact. energy: 1.967 local terms energy: -174.135135 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: -133.200 (S_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: 46 Temperature: 1.250000 Total energy: -700.336628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.336628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.936628 (E_RNA) where: Base-Base interactions energy: -394.049 where: short stacking energy: -150.383 Base-Backbone interact. energy: 1.694 local terms energy: -176.581410 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -693.052902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.052902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.052902 (E_RNA) where: Base-Base interactions energy: -397.640 where: short stacking energy: -147.505 Base-Backbone interact. energy: 1.118 local terms energy: -170.530699 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -42.484 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -700.416549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.416549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.816549 (E_RNA) where: Base-Base interactions energy: -404.572 where: short stacking energy: -148.907 Base-Backbone interact. energy: 3.016 local terms energy: -169.260238 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -722.937078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.937078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.737078 (E_RNA) where: Base-Base interactions energy: -417.501 where: short stacking energy: -167.920 Base-Backbone interact. energy: 1.947 local terms energy: -174.182560 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: -133.200 (S_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: 47 Temperature: 0.950000 Total energy: -722.076888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.076888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.876888 (E_RNA) where: Base-Base interactions energy: -411.886 where: short stacking energy: -167.052 Base-Backbone interact. energy: 1.804 local terms energy: -178.795431 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: -133.200 (S_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: 47 Temperature: 1.000000 Total energy: -717.355721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.355721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.155721 (E_RNA) where: Base-Base interactions energy: -409.111 where: short stacking energy: -161.603 Base-Backbone interact. energy: 1.945 local terms energy: -176.989723 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: -133.200 (S_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: 47 Temperature: 1.050000 Total energy: -715.634631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.634631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.234631 (E_RNA) where: Base-Base interactions energy: -412.886 where: short stacking energy: -159.629 Base-Backbone interact. energy: 1.979 local terms energy: -173.327877 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -715.486324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.486324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.086324 (E_RNA) where: Base-Base interactions energy: -409.857 where: short stacking energy: -160.393 Base-Backbone interact. energy: 3.672 local terms energy: -177.901340 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -704.511369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.511369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.311369 (E_RNA) where: Base-Base interactions energy: -401.735 where: short stacking energy: -150.647 Base-Backbone interact. energy: 2.683 local terms energy: -172.259102 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -712.012958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.012958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.812958 (E_RNA) where: Base-Base interactions energy: -401.967 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.280 local terms energy: -176.565785 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -11.400 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: -133.200 (S_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: 47 Temperature: 1.250000 Total energy: -697.877242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.877242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.077242 (E_RNA) where: Base-Base interactions energy: -395.585 where: short stacking energy: -151.046 Base-Backbone interact. energy: 1.668 local terms energy: -176.160321 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -694.767085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.767085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.967085 (E_RNA) where: Base-Base interactions energy: -399.743 where: short stacking energy: -156.239 Base-Backbone interact. energy: 1.225 local terms energy: -168.449041 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -10.762 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: -127.800 (S_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: 47 Temperature: 1.350000 Total energy: -698.915663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.915663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.115663 (E_RNA) where: Base-Base interactions energy: -405.305 where: short stacking energy: -157.480 Base-Backbone interact. energy: 1.998 local terms energy: -167.807850 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -719.628265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.628265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.428265 (E_RNA) where: Base-Base interactions energy: -412.109 where: short stacking energy: -166.480 Base-Backbone interact. energy: 2.086 local terms energy: -176.405361 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -11.643 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: -133.200 (S_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: -725.647120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.647120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.047120 (E_RNA) where: Base-Base interactions energy: -414.858 where: short stacking energy: -163.653 Base-Backbone interact. energy: 2.138 local terms energy: -183.327153 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -721.228096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.228096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.828096 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -161.276 Base-Backbone interact. energy: 2.308 local terms energy: -180.837554 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -712.066605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.066605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.866605 (E_RNA) where: Base-Base interactions energy: -403.528 where: short stacking energy: -159.661 Base-Backbone interact. energy: 1.368 local terms energy: -176.706855 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: -133.200 (S_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: -711.463753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.463753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.263753 (E_RNA) where: Base-Base interactions energy: -410.282 where: short stacking energy: -154.359 Base-Backbone interact. energy: 1.548 local terms energy: -169.529804 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -9.589 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -717.420746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.420746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.220746 (E_RNA) where: Base-Base interactions energy: -408.244 where: short stacking energy: -162.612 Base-Backbone interact. energy: 1.725 local terms energy: -177.701940 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: -133.200 (S_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: 48 Temperature: 1.200000 Total energy: -701.243167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.243167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.243167 (E_RNA) where: Base-Base interactions energy: -403.587 where: short stacking energy: -151.317 Base-Backbone interact. energy: 1.926 local terms energy: -173.582274 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -702.224516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.224516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.024516 (E_RNA) where: Base-Base interactions energy: -400.696 where: short stacking energy: -157.109 Base-Backbone interact. energy: 1.993 local terms energy: -170.321649 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -699.174811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.174811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.774811 (E_RNA) where: Base-Base interactions energy: -399.023 where: short stacking energy: -151.485 Base-Backbone interact. energy: 1.876 local terms energy: -170.627862 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: -131.400 (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: 48 Temperature: 1.350000 Total energy: -689.153853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.153853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.353853 (E_RNA) where: Base-Base interactions energy: -395.156 where: short stacking energy: -152.584 Base-Backbone interact. energy: 3.518 local terms energy: -169.715321 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -716.400555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.400555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.800555 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -162.727 Base-Backbone interact. energy: 1.142 local terms energy: -178.633622 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -725.454115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.454115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.254115 (E_RNA) where: Base-Base interactions energy: -409.519 where: short stacking energy: -162.174 Base-Backbone interact. energy: 2.236 local terms energy: -184.971775 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: -133.200 (S_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: -718.906349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.906349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.706349 (E_RNA) where: Base-Base interactions energy: -413.166 where: short stacking energy: -162.785 Base-Backbone interact. energy: 2.140 local terms energy: -174.679817 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: -133.200 (S_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: 49 Temperature: 1.050000 Total energy: -706.285013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.285013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.085013 (E_RNA) where: Base-Base interactions energy: -398.826 where: short stacking energy: -156.837 Base-Backbone interact. energy: 2.633 local terms energy: -176.891953 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: -133.200 (S_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: 49 Temperature: 1.100000 Total energy: -703.398958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.398958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.598958 (E_RNA) where: Base-Base interactions energy: -402.846 where: short stacking energy: -158.900 Base-Backbone interact. energy: 1.057 local terms energy: -173.810515 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -11.442 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: -127.800 (S_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: 49 Temperature: 1.150000 Total energy: -705.249415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.249415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.449415 (E_RNA) where: Base-Base interactions energy: -406.102 where: short stacking energy: -161.419 Base-Backbone interact. energy: 0.522 local terms energy: -171.869408 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -724.115781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.115781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.915781 (E_RNA) where: Base-Base interactions energy: -415.696 where: short stacking energy: -166.240 Base-Backbone interact. energy: 2.525 local terms energy: -177.744808 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: -133.200 (S_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: -694.274423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.274423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.474423 (E_RNA) where: Base-Base interactions energy: -400.348 where: short stacking energy: -148.807 Base-Backbone interact. energy: 2.030 local terms energy: -168.156825 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -696.998234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.998234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.398234 (E_RNA) where: Base-Base interactions energy: -393.978 where: short stacking energy: -147.258 Base-Backbone interact. energy: 2.109 local terms energy: -175.530104 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -689.001200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.001200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.201200 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -148.065 Base-Backbone interact. energy: 1.510 local terms energy: -167.059255 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -12.049 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -718.700578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.700578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.300578 (E_RNA) where: Base-Base interactions energy: -411.604 where: short stacking energy: -165.599 Base-Backbone interact. energy: 1.488 local terms energy: -177.185185 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -704.734340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.734340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.334340 (E_RNA) where: Base-Base interactions energy: -400.928 where: short stacking energy: -151.855 Base-Backbone interact. energy: 1.863 local terms energy: -174.269099 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: -131.400 (S_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: 50 Temperature: 1.000000 Total energy: -722.992975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.992975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.792975 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -164.883 Base-Backbone interact. energy: 2.116 local terms energy: -180.394585 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -709.341908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.341908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.141908 (E_RNA) where: Base-Base interactions energy: -404.133 where: short stacking energy: -160.164 Base-Backbone interact. energy: 2.733 local terms energy: -174.742627 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: -133.200 (S_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: 50 Temperature: 1.100000 Total energy: -703.981485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.981485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.181485 (E_RNA) where: Base-Base interactions energy: -403.996 where: short stacking energy: -160.682 Base-Backbone interact. energy: 1.500 local terms energy: -173.685657 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: -127.800 (S_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: 50 Temperature: 1.150000 Total energy: -707.568007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.568007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.968007 (E_RNA) where: Base-Base interactions energy: -406.732 where: short stacking energy: -160.485 Base-Backbone interact. energy: 4.897 local terms energy: -176.132612 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -11.464 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: -129.600 (S_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: 50 Temperature: 1.200000 Total energy: -711.568025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.568025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.168025 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -159.003 Base-Backbone interact. energy: 1.889 local terms energy: -177.087716 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -681.632393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.632393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.832393 (E_RNA) where: Base-Base interactions energy: -388.709 where: short stacking energy: -145.535 Base-Backbone interact. energy: 1.244 local terms energy: -166.367571 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -692.989772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.989772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.189772 (E_RNA) where: Base-Base interactions energy: -397.393 where: short stacking energy: -152.588 Base-Backbone interact. energy: 1.846 local terms energy: -169.643113 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -686.358940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.358940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.358940 (E_RNA) where: Base-Base interactions energy: -392.301 where: short stacking energy: -154.065 Base-Backbone interact. energy: 2.776 local terms energy: -170.833191 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -719.379903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.379903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.979903 (E_RNA) where: Base-Base interactions energy: -411.482 where: short stacking energy: -165.418 Base-Backbone interact. energy: 1.968 local terms energy: -178.465903 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -725.004704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.004704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.804704 (E_RNA) where: Base-Base interactions energy: -412.589 where: short stacking energy: -160.723 Base-Backbone interact. energy: 1.249 local terms energy: -180.464742 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -707.500301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.500301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.500301 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -161.679 Base-Backbone interact. energy: 2.154 local terms energy: -177.221402 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -29.149 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: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -708.352280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.352280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.552280 (E_RNA) where: Base-Base interactions energy: -409.828 where: short stacking energy: -162.423 Base-Backbone interact. energy: 1.778 local terms energy: -172.502314 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -707.040642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.040642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.040642 (E_RNA) where: Base-Base interactions energy: -410.908 where: short stacking energy: -153.790 Base-Backbone interact. energy: 1.065 local terms energy: -171.197622 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -27.951 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: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -707.995490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.995490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995490 (E_RNA) where: Base-Base interactions energy: -416.986 where: short stacking energy: -155.707 Base-Backbone interact. energy: 1.735 local terms energy: -166.743991 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -693.069445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.069445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.269445 (E_RNA) where: Base-Base interactions energy: -397.058 where: short stacking energy: -155.214 Base-Backbone interact. energy: 2.059 local terms energy: -170.270343 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: -127.800 (S_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: 51 Temperature: 1.250000 Total energy: -687.529682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.529682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.529682 (E_RNA) where: Base-Base interactions energy: -392.444 where: short stacking energy: -145.081 Base-Backbone interact. energy: 1.956 local terms energy: -171.041261 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -692.236878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.236878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.436878 (E_RNA) where: Base-Base interactions energy: -396.614 where: short stacking energy: -151.379 Base-Backbone interact. energy: 0.941 local terms energy: -168.763830 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -10.415 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -684.393313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.393313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.393313 (E_RNA) where: Base-Base interactions energy: -398.118 where: short stacking energy: -151.212 Base-Backbone interact. energy: 1.810 local terms energy: -162.085242 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -41.614 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: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -723.777756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.777756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.577756 (E_RNA) where: Base-Base interactions energy: -414.558 where: short stacking energy: -164.268 Base-Backbone interact. energy: 1.614 local terms energy: -177.633631 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -11.498 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: -133.200 (S_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: 52 Temperature: 0.950000 Total energy: -722.859197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.859197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.659197 (E_RNA) where: Base-Base interactions energy: -414.436 where: short stacking energy: -163.958 Base-Backbone interact. energy: 1.186 local terms energy: -176.409091 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -10.034 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -712.580819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.580819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.180819 (E_RNA) where: Base-Base interactions energy: -403.174 where: short stacking energy: -164.198 Base-Backbone interact. energy: 2.199 local terms energy: -180.206185 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -718.281201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.281201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.881201 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -163.034 Base-Backbone interact. energy: 1.832 local terms energy: -176.263546 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -707.162224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.162224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.362224 (E_RNA) where: Base-Base interactions energy: -405.743 where: short stacking energy: -154.874 Base-Backbone interact. energy: 2.093 local terms energy: -175.712498 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -701.717159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.717159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.317159 (E_RNA) where: Base-Base interactions energy: -399.448 where: short stacking energy: -153.604 Base-Backbone interact. energy: 2.310 local terms energy: -173.179106 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: -131.400 (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: 52 Temperature: 1.200000 Total energy: -704.642819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.642819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.442819 (E_RNA) where: Base-Base interactions energy: -398.386 where: short stacking energy: -150.513 Base-Backbone interact. energy: 1.982 local terms energy: -175.039438 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -694.725472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.725472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.525472 (E_RNA) where: Base-Base interactions energy: -399.492 where: short stacking energy: -157.866 Base-Backbone interact. energy: 1.723 local terms energy: -163.756373 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -709.630563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.630563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.430563 (E_RNA) where: Base-Base interactions energy: -405.133 where: short stacking energy: -157.616 Base-Backbone interact. energy: 3.792 local terms energy: -175.089474 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: -133.200 (S_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: 52 Temperature: 1.350000 Total energy: -692.768371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.768371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.168371 (E_RNA) where: Base-Base interactions energy: -398.293 where: short stacking energy: -153.699 Base-Backbone interact. energy: 1.944 local terms energy: -166.819982 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -726.568704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.568704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368704 (E_RNA) where: Base-Base interactions energy: -414.009 where: short stacking energy: -164.990 Base-Backbone interact. energy: 2.333 local terms energy: -181.692240 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: -133.200 (S_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: 53 Temperature: 0.950000 Total energy: -724.338602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.338602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.138602 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -164.802 Base-Backbone interact. energy: 2.035 local terms energy: -182.007452 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -717.728854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.728854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.528854 (E_RNA) where: Base-Base interactions energy: -411.340 where: short stacking energy: -161.056 Base-Backbone interact. energy: 1.876 local terms energy: -175.064032 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: -133.200 (S_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: 53 Temperature: 1.050000 Total energy: -710.538530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.538530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.138530 (E_RNA) where: Base-Base interactions energy: -400.848 where: short stacking energy: -159.189 Base-Backbone interact. energy: 2.119 local terms energy: -180.409795 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -716.428542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.428542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.228542 (E_RNA) where: Base-Base interactions energy: -415.092 where: short stacking energy: -155.202 Base-Backbone interact. energy: 2.122 local terms energy: -170.258525 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -10.063 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: -133.200 (S_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: 53 Temperature: 1.150000 Total energy: -707.767628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.767628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.567628 (E_RNA) where: Base-Base interactions energy: -408.741 where: short stacking energy: -159.854 Base-Backbone interact. energy: 1.858 local terms energy: -167.684841 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -10.291 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: -133.200 (S_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: 53 Temperature: 1.200000 Total energy: -696.699000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.699000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.699000 (E_RNA) where: Base-Base interactions energy: -396.208 where: short stacking energy: -154.954 Base-Backbone interact. energy: 1.852 local terms energy: -176.343221 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -43.976 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: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -694.522717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.522717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.722717 (E_RNA) where: Base-Base interactions energy: -392.931 where: short stacking energy: -156.810 Base-Backbone interact. energy: 0.194 local terms energy: -173.985541 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -692.064994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.064994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.264994 (E_RNA) where: Base-Base interactions energy: -391.679 where: short stacking energy: -155.578 Base-Backbone interact. energy: 2.037 local terms energy: -174.622612 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -11.065 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: -127.800 (S_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: 53 Temperature: 1.350000 Total energy: -691.738639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.738639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.938639 (E_RNA) where: Base-Base interactions energy: -402.235 where: short stacking energy: -155.889 Base-Backbone interact. energy: 2.151 local terms energy: -163.855388 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -722.538384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.538384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.138384 (E_RNA) where: Base-Base interactions energy: -411.163 where: short stacking energy: -164.753 Base-Backbone interact. energy: 2.081 local terms energy: -182.056611 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -721.118109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.118109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.918109 (E_RNA) where: Base-Base interactions energy: -404.418 where: short stacking energy: -162.796 Base-Backbone interact. energy: 2.104 local terms energy: -185.604176 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -719.182345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.182345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.982345 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -163.950 Base-Backbone interact. energy: 2.135 local terms energy: -175.319672 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -699.111676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.111676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.311676 (E_RNA) where: Base-Base interactions energy: -401.125 where: short stacking energy: -156.319 Base-Backbone interact. energy: 0.119 local terms energy: -170.305929 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -713.311663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.311663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.911663 (E_RNA) where: Base-Base interactions energy: -407.848 where: short stacking energy: -159.003 Base-Backbone interact. energy: 1.945 local terms energy: -176.008090 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -11.509 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -715.701911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.701911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.501911 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -163.058 Base-Backbone interact. energy: 1.200 local terms energy: -170.318368 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -13.256 flat angles C4'-P-C4' energy: -37.802 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: -133.200 (S_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: 54 Temperature: 1.200000 Total energy: -699.799655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.799655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.599655 (E_RNA) where: Base-Base interactions energy: -397.827 where: short stacking energy: -154.263 Base-Backbone interact. energy: 2.140 local terms energy: -170.911984 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -686.449900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.449900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.649900 (E_RNA) where: Base-Base interactions energy: -393.328 where: short stacking energy: -150.700 Base-Backbone interact. energy: 1.636 local terms energy: -166.958159 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -706.146141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.146141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.746141 (E_RNA) where: Base-Base interactions energy: -401.145 where: short stacking energy: -155.525 Base-Backbone interact. energy: 2.794 local terms energy: -176.395056 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -692.787242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.787242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.787242 (E_RNA) where: Base-Base interactions energy: -399.821 where: short stacking energy: -149.861 Base-Backbone interact. energy: 2.600 local terms energy: -169.566970 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -9.525 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -30.326 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: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -717.050985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.050985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.850985 (E_RNA) where: Base-Base interactions energy: -409.902 where: short stacking energy: -157.346 Base-Backbone interact. energy: 1.925 local terms energy: -175.874187 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -717.283879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.283879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.083879 (E_RNA) where: Base-Base interactions energy: -407.663 where: short stacking energy: -160.207 Base-Backbone interact. energy: 2.425 local terms energy: -178.846090 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: -133.200 (S_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: 55 Temperature: 1.000000 Total energy: -718.865736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.865736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.665736 (E_RNA) where: Base-Base interactions energy: -408.716 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.778 local terms energy: -176.171108 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -711.848942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.848942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.648942 (E_RNA) where: Base-Base interactions energy: -403.564 where: short stacking energy: -155.205 Base-Backbone interact. energy: 2.039 local terms energy: -177.124023 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -691.440848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.440848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.640848 (E_RNA) where: Base-Base interactions energy: -392.082 where: short stacking energy: -153.513 Base-Backbone interact. energy: 0.623 local terms energy: -172.182363 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -708.135774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.135774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.735774 (E_RNA) where: Base-Base interactions energy: -403.924 where: short stacking energy: -158.900 Base-Backbone interact. energy: 1.450 local terms energy: -174.261326 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -9.153 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: -131.400 (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: 55 Temperature: 1.200000 Total energy: -712.050867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.050867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.850867 (E_RNA) where: Base-Base interactions energy: -404.500 where: short stacking energy: -161.695 Base-Backbone interact. energy: 3.123 local terms energy: -177.474015 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: -133.200 (S_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: 55 Temperature: 1.250000 Total energy: -695.787251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.787251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.787251 (E_RNA) where: Base-Base interactions energy: -396.948 where: short stacking energy: -149.085 Base-Backbone interact. energy: 1.121 local terms energy: -173.960193 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -29.789 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: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -693.256592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.256592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.056592 (E_RNA) where: Base-Base interactions energy: -393.955 where: short stacking energy: -145.088 Base-Backbone interact. energy: 0.817 local terms energy: -166.918459 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -690.931215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.931215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.131215 (E_RNA) where: Base-Base interactions energy: -392.266 where: short stacking energy: -151.389 Base-Backbone interact. energy: 1.820 local terms energy: -172.685714 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -728.696060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.696060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.496060 (E_RNA) where: Base-Base interactions energy: -418.474 where: short stacking energy: -168.053 Base-Backbone interact. energy: 2.423 local terms energy: -179.444740 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -726.040598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.040598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840598 (E_RNA) where: Base-Base interactions energy: -415.227 where: short stacking energy: -162.025 Base-Backbone interact. energy: 3.302 local terms energy: -180.916182 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -720.904763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.904763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.904763 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -160.476 Base-Backbone interact. energy: 1.716 local terms energy: -177.815082 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -31.608 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -722.292244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.292244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.892244 (E_RNA) where: Base-Base interactions energy: -413.305 where: short stacking energy: -162.274 Base-Backbone interact. energy: 1.868 local terms energy: -179.455330 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -702.541166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.541166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.741166 (E_RNA) where: Base-Base interactions energy: -405.304 where: short stacking energy: -156.055 Base-Backbone interact. energy: 2.091 local terms energy: -171.527774 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -713.765694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.765694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.365694 (E_RNA) where: Base-Base interactions energy: -408.690 where: short stacking energy: -161.558 Base-Backbone interact. energy: 2.732 local terms energy: -176.407820 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: -131.400 (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: 56 Temperature: 1.200000 Total energy: -698.567791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.567791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.567791 (E_RNA) where: Base-Base interactions energy: -402.398 where: short stacking energy: -152.784 Base-Backbone interact. energy: 1.885 local terms energy: -172.054593 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -698.647123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.647123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.247123 (E_RNA) where: Base-Base interactions energy: -399.078 where: short stacking energy: -159.675 Base-Backbone interact. energy: 1.636 local terms energy: -169.805121 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -695.928439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.928439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.128439 (E_RNA) where: Base-Base interactions energy: -405.720 where: short stacking energy: -157.263 Base-Backbone interact. energy: 1.922 local terms energy: -164.329806 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -694.989038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.989038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.589038 (E_RNA) where: Base-Base interactions energy: -397.338 where: short stacking energy: -154.261 Base-Backbone interact. energy: 1.763 local terms energy: -168.014098 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -726.159225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.159225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.959225 (E_RNA) where: Base-Base interactions energy: -416.316 where: short stacking energy: -167.144 Base-Backbone interact. energy: 2.110 local terms energy: -178.753374 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: -133.200 (S_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: -724.977320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.977320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.777320 (E_RNA) where: Base-Base interactions energy: -418.112 where: short stacking energy: -167.661 Base-Backbone interact. energy: 0.616 local terms energy: -174.281485 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -727.505211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.505211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.105211 (E_RNA) where: Base-Base interactions energy: -414.550 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.731 local terms energy: -180.824108 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -711.551814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.551814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.351814 (E_RNA) where: Base-Base interactions energy: -401.345 where: short stacking energy: -156.767 Base-Backbone interact. energy: 1.379 local terms energy: -178.386029 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -713.424972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.424972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.224972 (E_RNA) where: Base-Base interactions energy: -405.162 where: short stacking energy: -158.812 Base-Backbone interact. energy: 1.794 local terms energy: -176.857039 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: -133.200 (S_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: 57 Temperature: 1.150000 Total energy: -705.216779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.216779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.616779 (E_RNA) where: Base-Base interactions energy: -401.921 where: short stacking energy: -153.510 Base-Backbone interact. energy: 1.980 local terms energy: -175.676393 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -694.868699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.868699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.468699 (E_RNA) where: Base-Base interactions energy: -399.130 where: short stacking energy: -150.817 Base-Backbone interact. energy: 1.789 local terms energy: -166.127322 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -709.756019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.756019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.556019 (E_RNA) where: Base-Base interactions energy: -408.532 where: short stacking energy: -161.755 Base-Backbone interact. energy: 1.661 local terms energy: -169.684306 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -9.593 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -712.719635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.719635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319635 (E_RNA) where: Base-Base interactions energy: -407.399 where: short stacking energy: -161.781 Base-Backbone interact. energy: 3.627 local terms energy: -177.548282 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -690.922157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.922157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.122157 (E_RNA) where: Base-Base interactions energy: -399.507 where: short stacking energy: -154.625 Base-Backbone interact. energy: 2.108 local terms energy: -165.722994 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -727.974105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.974105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.574105 (E_RNA) where: Base-Base interactions energy: -418.145 where: short stacking energy: -165.359 Base-Backbone interact. energy: 1.871 local terms energy: -180.299978 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -718.937262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.937262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.737262 (E_RNA) where: Base-Base interactions energy: -409.081 where: short stacking energy: -161.749 Base-Backbone interact. energy: 1.190 local terms energy: -177.846128 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -721.757868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.757868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.557868 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -161.818 Base-Backbone interact. energy: 2.087 local terms energy: -179.591599 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -705.820657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.820657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.220657 (E_RNA) where: Base-Base interactions energy: -406.362 where: short stacking energy: -161.677 Base-Backbone interact. energy: 0.744 local terms energy: -170.603176 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -10.756 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -704.836978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.836978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.636978 (E_RNA) where: Base-Base interactions energy: -404.315 where: short stacking energy: -157.675 Base-Backbone interact. energy: 2.127 local terms energy: -169.448315 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -705.595323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.595323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.795323 (E_RNA) where: Base-Base interactions energy: -406.588 where: short stacking energy: -157.790 Base-Backbone interact. energy: 2.041 local terms energy: -173.248471 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -705.037299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.037299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.437299 (E_RNA) where: Base-Base interactions energy: -411.417 where: short stacking energy: -154.712 Base-Backbone interact. energy: 1.800 local terms energy: -165.820798 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -682.430339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.430339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.630339 (E_RNA) where: Base-Base interactions energy: -393.559 where: short stacking energy: -147.589 Base-Backbone interact. energy: 2.792 local terms energy: -163.863397 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -9.509 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -689.337552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.337552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.937552 (E_RNA) where: Base-Base interactions energy: -390.056 where: short stacking energy: -150.710 Base-Backbone interact. energy: 1.700 local terms energy: -169.581231 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -11.290 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -701.968928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.968928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.768928 (E_RNA) where: Base-Base interactions energy: -402.078 where: short stacking energy: -152.517 Base-Backbone interact. energy: 1.176 local terms energy: -167.867030 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: -133.200 (S_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: -725.646841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.646841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.446841 (E_RNA) where: Base-Base interactions energy: -416.207 where: short stacking energy: -166.355 Base-Backbone interact. energy: 2.009 local terms energy: -178.248835 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -724.077204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.077204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.877204 (E_RNA) where: Base-Base interactions energy: -411.706 where: short stacking energy: -162.201 Base-Backbone interact. energy: 0.968 local terms energy: -180.138974 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: -133.200 (S_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: 59 Temperature: 1.000000 Total energy: -716.419798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.419798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.219798 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -156.014 Base-Backbone interact. energy: 2.126 local terms energy: -177.403918 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -714.935835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.935835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.735835 (E_RNA) where: Base-Base interactions energy: -410.215 where: short stacking energy: -158.681 Base-Backbone interact. energy: 1.882 local terms energy: -173.402593 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -709.094441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.094441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894441 (E_RNA) where: Base-Base interactions energy: -400.432 where: short stacking energy: -160.135 Base-Backbone interact. energy: 2.081 local terms energy: -177.544185 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -712.166557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.166557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.966557 (E_RNA) where: Base-Base interactions energy: -403.179 where: short stacking energy: -156.963 Base-Backbone interact. energy: 2.283 local terms energy: -178.071058 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -711.089981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.089981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.889981 (E_RNA) where: Base-Base interactions energy: -402.608 where: short stacking energy: -158.671 Base-Backbone interact. energy: 2.129 local terms energy: -177.410739 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -11.384 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -704.278284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.278284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.078284 (E_RNA) where: Base-Base interactions energy: -396.258 where: short stacking energy: -154.758 Base-Backbone interact. energy: 3.112 local terms energy: -177.932614 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -694.190808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.190808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.190808 (E_RNA) where: Base-Base interactions energy: -403.001 where: short stacking energy: -152.248 Base-Backbone interact. energy: 2.339 local terms energy: -167.528293 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -10.889 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -29.983 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: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -710.698942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.698942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.298942 (E_RNA) where: Base-Base interactions energy: -409.552 where: short stacking energy: -161.430 Base-Backbone interact. energy: 1.686 local terms energy: -171.432831 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -732.123286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.123286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.923286 (E_RNA) where: Base-Base interactions energy: -418.062 where: short stacking energy: -166.605 Base-Backbone interact. energy: 2.114 local terms energy: -182.975068 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: -133.200 (S_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: -721.511829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.511829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.311829 (E_RNA) where: Base-Base interactions energy: -411.412 where: short stacking energy: -162.817 Base-Backbone interact. energy: 0.696 local terms energy: -177.595876 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -10.435 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: -133.200 (S_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: 60 Temperature: 1.000000 Total energy: -725.667490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.667490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.267490 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.298 local terms energy: -176.119275 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -715.298811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.298811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.098811 (E_RNA) where: Base-Base interactions energy: -407.773 where: short stacking energy: -162.742 Base-Backbone interact. energy: 1.949 local terms energy: -176.274193 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -721.655874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.655874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.455874 (E_RNA) where: Base-Base interactions energy: -411.485 where: short stacking energy: -167.579 Base-Backbone interact. energy: 2.020 local terms energy: -178.990988 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -705.377734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.377734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.577734 (E_RNA) where: Base-Base interactions energy: -401.613 where: short stacking energy: -158.694 Base-Backbone interact. energy: 0.925 local terms energy: -176.889364 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -711.202868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.202868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.002868 (E_RNA) where: Base-Base interactions energy: -403.617 where: short stacking energy: -156.312 Base-Backbone interact. energy: 1.617 local terms energy: -176.002908 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -701.977337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.977337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.777337 (E_RNA) where: Base-Base interactions energy: -401.850 where: short stacking energy: -154.891 Base-Backbone interact. energy: 2.016 local terms energy: -168.942583 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -704.246744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.246744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.846744 (E_RNA) where: Base-Base interactions energy: -404.309 where: short stacking energy: -156.127 Base-Backbone interact. energy: 2.032 local terms energy: -170.569651 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -683.980232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.980232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.980232 (E_RNA) where: Base-Base interactions energy: -395.676 where: short stacking energy: -149.804 Base-Backbone interact. energy: 2.202 local terms energy: -164.505578 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -8.932 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -725.505703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.505703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.305703 (E_RNA) where: Base-Base interactions energy: -413.200 where: short stacking energy: -165.496 Base-Backbone interact. energy: 1.976 local terms energy: -181.081703 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -722.255325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.255325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.055325 (E_RNA) where: Base-Base interactions energy: -415.292 where: short stacking energy: -166.726 Base-Backbone interact. energy: 2.137 local terms energy: -175.900033 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: -133.200 (S_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: -721.372768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.372768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.172768 (E_RNA) where: Base-Base interactions energy: -417.619 where: short stacking energy: -166.367 Base-Backbone interact. energy: 1.612 local terms energy: -172.165671 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -11.489 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: -133.200 (S_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: 61 Temperature: 1.050000 Total energy: -704.580561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.580561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.580561 (E_RNA) where: Base-Base interactions energy: -406.900 where: short stacking energy: -159.507 Base-Backbone interact. energy: 1.736 local terms energy: -173.416871 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -28.923 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: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -712.550217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.550217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.150217 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -163.636 Base-Backbone interact. energy: 2.057 local terms energy: -170.768403 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -10.217 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -710.000819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.000819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.600819 (E_RNA) where: Base-Base interactions energy: -404.713 where: short stacking energy: -162.410 Base-Backbone interact. energy: 2.133 local terms energy: -176.021224 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -701.046462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.046462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.446462 (E_RNA) where: Base-Base interactions energy: -397.058 where: short stacking energy: -155.296 Base-Backbone interact. energy: 1.803 local terms energy: -176.191670 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -704.812695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.812695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.412695 (E_RNA) where: Base-Base interactions energy: -404.122 where: short stacking energy: -157.867 Base-Backbone interact. energy: 2.162 local terms energy: -171.453268 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -10.646 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -695.641207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.641207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.041207 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -157.433 Base-Backbone interact. energy: 1.999 local terms energy: -169.279582 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -8.331 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -698.688267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.688267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.688267 (E_RNA) where: Base-Base interactions energy: -398.411 where: short stacking energy: -152.294 Base-Backbone interact. energy: 0.885 local terms energy: -175.162757 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -720.734329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.734329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.534329 (E_RNA) where: Base-Base interactions energy: -411.569 where: short stacking energy: -163.948 Base-Backbone interact. energy: 2.078 local terms energy: -178.043272 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -722.840143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.840143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.240143 (E_RNA) where: Base-Base interactions energy: -412.221 where: short stacking energy: -157.547 Base-Backbone interact. energy: 0.914 local terms energy: -181.932864 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: -129.600 (S_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: 62 Temperature: 1.000000 Total energy: -711.659898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.659898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.859898 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -156.658 Base-Backbone interact. energy: 1.748 local terms energy: -177.268136 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: -127.800 (S_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: -707.287897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.287897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.087897 (E_RNA) where: Base-Base interactions energy: -402.042 where: short stacking energy: -159.551 Base-Backbone interact. energy: 0.874 local terms energy: -172.919677 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: -133.200 (S_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: -721.409759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.409759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.009759 (E_RNA) where: Base-Base interactions energy: -410.573 where: short stacking energy: -155.421 Base-Backbone interact. energy: 2.779 local terms energy: -182.215499 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -707.931080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.931080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.531080 (E_RNA) where: Base-Base interactions energy: -402.948 where: short stacking energy: -157.852 Base-Backbone interact. energy: 1.451 local terms energy: -175.033894 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -698.725859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.725859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.925859 (E_RNA) where: Base-Base interactions energy: -402.135 where: short stacking energy: -151.325 Base-Backbone interact. energy: 1.557 local terms energy: -170.348076 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: -127.800 (S_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: 62 Temperature: 1.250000 Total energy: -691.068725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.068725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.468725 (E_RNA) where: Base-Base interactions energy: -388.938 where: short stacking energy: -148.249 Base-Backbone interact. energy: 1.427 local terms energy: -173.958475 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: -129.600 (S_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: 62 Temperature: 1.300000 Total energy: -700.155597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.155597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.355597 (E_RNA) where: Base-Base interactions energy: -401.306 where: short stacking energy: -160.635 Base-Backbone interact. energy: 2.065 local terms energy: -173.114622 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -10.776 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: -127.800 (S_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: 62 Temperature: 1.350000 Total energy: -687.203112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.203112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.403112 (E_RNA) where: Base-Base interactions energy: -390.374 where: short stacking energy: -147.654 Base-Backbone interact. energy: 0.766 local terms energy: -169.794289 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -723.562381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.562381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.362381 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -163.298 Base-Backbone interact. energy: 1.836 local terms energy: -179.514263 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -725.870857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.870857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.670857 (E_RNA) where: Base-Base interactions energy: -415.307 where: short stacking energy: -163.818 Base-Backbone interact. energy: 1.538 local terms energy: -178.902486 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -9.931 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -720.257065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.257065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.057065 (E_RNA) where: Base-Base interactions energy: -408.647 where: short stacking energy: -165.712 Base-Backbone interact. energy: 2.371 local terms energy: -180.781341 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: -133.200 (S_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: 63 Temperature: 1.050000 Total energy: -720.303576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.303576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.103576 (E_RNA) where: Base-Base interactions energy: -412.076 where: short stacking energy: -161.609 Base-Backbone interact. energy: 1.715 local terms energy: -176.742613 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -9.662 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -710.535818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.535818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.335818 (E_RNA) where: Base-Base interactions energy: -402.208 where: short stacking energy: -157.025 Base-Backbone interact. energy: 2.435 local terms energy: -177.562920 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -698.573092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.573092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.773092 (E_RNA) where: Base-Base interactions energy: -406.792 where: short stacking energy: -163.034 Base-Backbone interact. energy: 1.088 local terms energy: -165.069184 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -693.150980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.150980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.350980 (E_RNA) where: Base-Base interactions energy: -393.083 where: short stacking energy: -150.971 Base-Backbone interact. energy: 1.587 local terms energy: -173.855392 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: -127.800 (S_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: 63 Temperature: 1.250000 Total energy: -691.710486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.710486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.910486 (E_RNA) where: Base-Base interactions energy: -390.593 where: short stacking energy: -147.200 Base-Backbone interact. energy: 0.374 local terms energy: -173.691227 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -686.489147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.489147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.489147 (E_RNA) where: Base-Base interactions energy: -397.769 where: short stacking energy: -148.851 Base-Backbone interact. energy: 2.179 local terms energy: -164.898704 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -696.012044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.012044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.412044 (E_RNA) where: Base-Base interactions energy: -396.986 where: short stacking energy: -158.361 Base-Backbone interact. energy: 1.864 local terms energy: -171.289943 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -728.692206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.692206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.492206 (E_RNA) where: Base-Base interactions energy: -417.907 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.600 local terms energy: -176.985606 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -725.783520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.783520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.583520 (E_RNA) where: Base-Base interactions energy: -415.686 where: short stacking energy: -167.663 Base-Backbone interact. energy: 1.873 local terms energy: -178.770143 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: -133.200 (S_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: 64 Temperature: 1.000000 Total energy: -719.203196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.203196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.003196 (E_RNA) where: Base-Base interactions energy: -411.024 where: short stacking energy: -164.081 Base-Backbone interact. energy: 2.087 local terms energy: -177.065341 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: -133.200 (S_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: 64 Temperature: 1.050000 Total energy: -718.722390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.722390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.322390 (E_RNA) where: Base-Base interactions energy: -416.391 where: short stacking energy: -157.839 Base-Backbone interact. energy: 2.095 local terms energy: -173.026809 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -718.393499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.393499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.193499 (E_RNA) where: Base-Base interactions energy: -417.401 where: short stacking energy: -168.103 Base-Backbone interact. energy: 1.963 local terms energy: -169.755284 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -9.722 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: -133.200 (S_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: 64 Temperature: 1.150000 Total energy: -703.790421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.790421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.190421 (E_RNA) where: Base-Base interactions energy: -401.277 where: short stacking energy: -157.773 Base-Backbone interact. energy: 1.978 local terms energy: -174.891882 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -701.483047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.483047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.883047 (E_RNA) where: Base-Base interactions energy: -401.509 where: short stacking energy: -157.499 Base-Backbone interact. energy: 1.947 local terms energy: -172.321012 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -697.426281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.426281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.226281 (E_RNA) where: Base-Base interactions energy: -399.316 where: short stacking energy: -156.738 Base-Backbone interact. energy: 2.109 local terms energy: -167.019034 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -10.799 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: -133.200 (S_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: 64 Temperature: 1.300000 Total energy: -690.593041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.593041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.593041 (E_RNA) where: Base-Base interactions energy: -394.719 where: short stacking energy: -153.671 Base-Backbone interact. energy: 1.940 local terms energy: -171.814044 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -29.809 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: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -699.090906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.090906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.890906 (E_RNA) where: Base-Base interactions energy: -398.918 where: short stacking energy: -156.658 Base-Backbone interact. energy: 1.913 local terms energy: -168.886298 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -728.731569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.731569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.531569 (E_RNA) where: Base-Base interactions energy: -415.838 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.361 local terms energy: -179.332560 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: -133.200 (S_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: 65 Temperature: 0.950000 Total energy: -719.067969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.067969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.867969 (E_RNA) where: Base-Base interactions energy: -411.514 where: short stacking energy: -161.263 Base-Backbone interact. energy: 1.945 local terms energy: -176.298942 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -721.351473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.351473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.151473 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -160.211 Base-Backbone interact. energy: 1.939 local terms energy: -177.068878 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: -133.200 (S_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: 65 Temperature: 1.050000 Total energy: -725.875326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.875326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.675326 (E_RNA) where: Base-Base interactions energy: -421.606 where: short stacking energy: -167.897 Base-Backbone interact. energy: 1.341 local terms energy: -172.409982 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -10.710 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: -133.200 (S_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: 65 Temperature: 1.100000 Total energy: -713.983809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.983809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.983809 (E_RNA) where: Base-Base interactions energy: -413.759 where: short stacking energy: -162.311 Base-Backbone interact. energy: 1.099 local terms energy: -175.323556 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -10.369 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -46.035 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: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -700.119698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.119698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.919698 (E_RNA) where: Base-Base interactions energy: -397.724 where: short stacking energy: -152.238 Base-Backbone interact. energy: 3.744 local terms energy: -172.940060 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -711.985656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.985656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.585656 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -164.124 Base-Backbone interact. energy: 1.962 local terms energy: -178.839776 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -694.758703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.758703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.958703 (E_RNA) where: Base-Base interactions energy: -403.013 where: short stacking energy: -155.289 Base-Backbone interact. energy: 2.873 local terms energy: -166.818939 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -684.445660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.445660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.445660 (E_RNA) where: Base-Base interactions energy: -391.586 where: short stacking energy: -144.262 Base-Backbone interact. energy: 1.917 local terms energy: -168.776259 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -30.687 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: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -698.640291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.640291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.440291 (E_RNA) where: Base-Base interactions energy: -398.901 where: short stacking energy: -152.096 Base-Backbone interact. energy: 1.983 local terms energy: -168.522115 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: -133.200 (S_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: 66 Temperature: 0.900000 Total energy: -725.895963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.895963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.495963 (E_RNA) where: Base-Base interactions energy: -414.347 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.570 local terms energy: -179.578194 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -720.364758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.364758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.164758 (E_RNA) where: Base-Base interactions energy: -411.508 where: short stacking energy: -164.223 Base-Backbone interact. energy: 2.084 local terms energy: -177.741277 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -11.055 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -723.274808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.274808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.074808 (E_RNA) where: Base-Base interactions energy: -414.617 where: short stacking energy: -164.089 Base-Backbone interact. energy: 2.096 local terms energy: -177.553904 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -725.280816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.280816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.080816 (E_RNA) where: Base-Base interactions energy: -412.274 where: short stacking energy: -161.244 Base-Backbone interact. energy: 3.269 local terms energy: -183.075020 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: -133.200 (S_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: -703.521421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.521421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321421 (E_RNA) where: Base-Base interactions energy: -403.452 where: short stacking energy: -155.692 Base-Backbone interact. energy: 1.682 local terms energy: -168.551106 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: -133.200 (S_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: 66 Temperature: 1.150000 Total energy: -719.637446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.637446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437446 (E_RNA) where: Base-Base interactions energy: -409.728 where: short stacking energy: -162.200 Base-Backbone interact. energy: 1.897 local terms energy: -178.606291 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -10.636 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -706.658104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.658104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.458104 (E_RNA) where: Base-Base interactions energy: -397.638 where: short stacking energy: -153.545 Base-Backbone interact. energy: 1.746 local terms energy: -177.566050 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: -133.200 (S_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: 66 Temperature: 1.250000 Total energy: -695.177774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.177774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.377774 (E_RNA) where: Base-Base interactions energy: -397.909 where: short stacking energy: -145.743 Base-Backbone interact. energy: 1.994 local terms energy: -171.462092 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -699.258862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.258862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.858862 (E_RNA) where: Base-Base interactions energy: -396.022 where: short stacking energy: -161.802 Base-Backbone interact. energy: 1.935 local terms energy: -173.771580 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -9.759 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -689.297155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.297155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.497155 (E_RNA) where: Base-Base interactions energy: -399.501 where: short stacking energy: -152.009 Base-Backbone interact. energy: 1.170 local terms energy: -163.166321 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -726.435204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.435204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.035204 (E_RNA) where: Base-Base interactions energy: -419.635 where: short stacking energy: -165.294 Base-Backbone interact. energy: 1.435 local terms energy: -176.834801 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -726.183750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.183750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.783750 (E_RNA) where: Base-Base interactions energy: -415.805 where: short stacking energy: -165.559 Base-Backbone interact. energy: 1.135 local terms energy: -180.114217 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -719.099177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.099177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.899177 (E_RNA) where: Base-Base interactions energy: -408.684 where: short stacking energy: -163.319 Base-Backbone interact. energy: 2.073 local terms energy: -179.288324 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: -133.200 (S_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: -715.105659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.105659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.905659 (E_RNA) where: Base-Base interactions energy: -410.575 where: short stacking energy: -163.558 Base-Backbone interact. energy: 2.083 local terms energy: -173.413359 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -721.090794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.090794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.690794 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -167.322 Base-Backbone interact. energy: 2.125 local terms energy: -176.841020 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -711.210017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.210017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.210017 (E_RNA) where: Base-Base interactions energy: -409.437 where: short stacking energy: -159.451 Base-Backbone interact. energy: 2.884 local terms energy: -178.657486 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -31.459 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: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -702.353902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.353902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.353902 (E_RNA) where: Base-Base interactions energy: -404.588 where: short stacking energy: -153.330 Base-Backbone interact. energy: 3.079 local terms energy: -174.844453 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -26.561 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: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -697.803858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.803858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.003858 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -157.165 Base-Backbone interact. energy: 1.943 local terms energy: -170.824088 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -10.648 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -694.786583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.786583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.986583 (E_RNA) where: Base-Base interactions energy: -397.473 where: short stacking energy: -155.442 Base-Backbone interact. energy: 0.197 local terms energy: -169.710849 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -11.253 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: -127.800 (S_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: 67 Temperature: 1.350000 Total energy: -694.738494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.738494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.938494 (E_RNA) where: Base-Base interactions energy: -401.114 where: short stacking energy: -158.664 Base-Backbone interact. energy: 1.161 local terms energy: -166.985660 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -9.639 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -722.890485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.890485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.690485 (E_RNA) where: Base-Base interactions energy: -413.249 where: short stacking energy: -166.281 Base-Backbone interact. energy: 2.064 local terms energy: -178.505327 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: -133.200 (S_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: 68 Temperature: 0.950000 Total energy: -726.473030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.473030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.073030 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -165.587 Base-Backbone interact. energy: 2.715 local terms energy: -179.328253 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: -131.400 (S_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: -726.238383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.238383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.038383 (E_RNA) where: Base-Base interactions energy: -414.418 where: short stacking energy: -165.205 Base-Backbone interact. energy: 1.969 local terms energy: -180.589718 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: -133.200 (S_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: 68 Temperature: 1.050000 Total energy: -718.033242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.033242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.833242 (E_RNA) where: Base-Base interactions energy: -411.657 where: short stacking energy: -165.004 Base-Backbone interact. energy: 1.993 local terms energy: -175.169464 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -700.153758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.153758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.353758 (E_RNA) where: Base-Base interactions energy: -402.320 where: short stacking energy: -152.847 Base-Backbone interact. energy: 1.981 local terms energy: -172.015261 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -700.345578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.345578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.945578 (E_RNA) where: Base-Base interactions energy: -393.760 where: short stacking energy: -150.181 Base-Backbone interact. energy: 1.693 local terms energy: -176.879310 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -707.193801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.193801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.793801 (E_RNA) where: Base-Base interactions energy: -404.521 where: short stacking energy: -163.204 Base-Backbone interact. energy: 2.002 local terms energy: -173.274992 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -704.986803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.986803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786803 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -160.763 Base-Backbone interact. energy: 2.101 local terms energy: -171.802297 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -8.575 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: -133.200 (S_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: 68 Temperature: 1.300000 Total energy: -695.597856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.597856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.397856 (E_RNA) where: Base-Base interactions energy: -397.238 where: short stacking energy: -144.987 Base-Backbone interact. energy: 2.113 local terms energy: -167.272850 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -683.223169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.223169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423169 (E_RNA) where: Base-Base interactions energy: -385.997 where: short stacking energy: -148.148 Base-Backbone interact. energy: 1.118 local terms energy: -170.544790 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -722.929857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.929857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.729857 (E_RNA) where: Base-Base interactions energy: -407.551 where: short stacking energy: -161.396 Base-Backbone interact. energy: 1.699 local terms energy: -183.878192 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: -133.200 (S_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: 69 Temperature: 0.950000 Total energy: -723.683945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.683945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.483945 (E_RNA) where: Base-Base interactions energy: -414.851 where: short stacking energy: -164.457 Base-Backbone interact. energy: 2.104 local terms energy: -177.737160 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: -133.200 (S_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: 69 Temperature: 1.000000 Total energy: -720.155436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.155436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.955436 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -156.215 Base-Backbone interact. energy: 1.774 local terms energy: -180.535398 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -708.437730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.437730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.637730 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -159.800 Base-Backbone interact. energy: 3.249 local terms energy: -175.935880 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -705.759924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.759924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.359924 (E_RNA) where: Base-Base interactions energy: -405.811 where: short stacking energy: -157.568 Base-Backbone interact. energy: 1.944 local terms energy: -170.493449 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -710.204363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.204363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.804363 (E_RNA) where: Base-Base interactions energy: -406.427 where: short stacking energy: -158.804 Base-Backbone interact. energy: 1.893 local terms energy: -174.270200 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -704.690404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.690404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.690404 (E_RNA) where: Base-Base interactions energy: -418.034 where: short stacking energy: -157.089 Base-Backbone interact. energy: 2.732 local terms energy: -163.388396 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -10.041 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -29.907 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: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -691.771007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.771007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.771007 (E_RNA) where: Base-Base interactions energy: -390.585 where: short stacking energy: -150.382 Base-Backbone interact. energy: 1.853 local terms energy: -177.039739 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -30.476 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: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -696.233573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.233573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.433573 (E_RNA) where: Base-Base interactions energy: -401.987 where: short stacking energy: -157.946 Base-Backbone interact. energy: 1.682 local terms energy: -168.129110 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -682.118222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.118222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.318222 (E_RNA) where: Base-Base interactions energy: -388.194 where: short stacking energy: -149.971 Base-Backbone interact. energy: 1.833 local terms energy: -167.957689 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -722.783409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.783409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.583409 (E_RNA) where: Base-Base interactions energy: -412.982 where: short stacking energy: -165.949 Base-Backbone interact. energy: 1.902 local terms energy: -178.504120 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: -133.200 (S_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: 70 Temperature: 0.950000 Total energy: -720.355535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.355535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.155535 (E_RNA) where: Base-Base interactions energy: -415.511 where: short stacking energy: -163.138 Base-Backbone interact. energy: 4.695 local terms energy: -176.339436 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: -133.200 (S_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: -721.834116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.834116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.434116 (E_RNA) where: Base-Base interactions energy: -413.609 where: short stacking energy: -155.206 Base-Backbone interact. energy: 1.877 local terms energy: -178.702044 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -704.334291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.334291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.934291 (E_RNA) where: Base-Base interactions energy: -403.659 where: short stacking energy: -163.446 Base-Backbone interact. energy: 2.028 local terms energy: -171.303123 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -712.467652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.467652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.267652 (E_RNA) where: Base-Base interactions energy: -407.598 where: short stacking energy: -159.791 Base-Backbone interact. energy: 2.726 local terms energy: -174.396006 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: -133.200 (S_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: 70 Temperature: 1.150000 Total energy: -703.944457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.944457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.144457 (E_RNA) where: Base-Base interactions energy: -402.422 where: short stacking energy: -157.220 Base-Backbone interact. energy: 0.972 local terms energy: -174.694569 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -694.890474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.890474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.890474 (E_RNA) where: Base-Base interactions energy: -404.636 where: short stacking energy: -155.212 Base-Backbone interact. energy: 1.434 local terms energy: -165.688048 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -11.222 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -43.038 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -704.497810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.497810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.897810 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -159.171 Base-Backbone interact. energy: 1.063 local terms energy: -169.293654 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -687.405686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.405686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.405686 (E_RNA) where: Base-Base interactions energy: -397.134 where: short stacking energy: -151.184 Base-Backbone interact. energy: 2.004 local terms energy: -166.275341 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -26.733 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: 70 Temperature: 1.350000 Total energy: -695.537783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.537783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.737783 (E_RNA) where: Base-Base interactions energy: -398.466 where: short stacking energy: -155.618 Base-Backbone interact. energy: 0.694 local terms energy: -169.965801 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -721.023782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.023782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.823782 (E_RNA) where: Base-Base interactions energy: -409.709 where: short stacking energy: -159.832 Base-Backbone interact. energy: 1.480 local terms energy: -179.594438 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: -133.200 (S_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: -725.888568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.888568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688568 (E_RNA) where: Base-Base interactions energy: -415.723 where: short stacking energy: -164.602 Base-Backbone interact. energy: 2.086 local terms energy: -179.050762 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: -133.200 (S_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: 71 Temperature: 1.000000 Total energy: -723.902137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.902137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702137 (E_RNA) where: Base-Base interactions energy: -416.461 where: short stacking energy: -163.578 Base-Backbone interact. energy: 1.848 local terms energy: -176.089526 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: -133.200 (S_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: 71 Temperature: 1.050000 Total energy: -720.256798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.256798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.056798 (E_RNA) where: Base-Base interactions energy: -409.616 where: short stacking energy: -162.342 Base-Backbone interact. energy: 1.502 local terms energy: -178.943443 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -712.627094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.627094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.427094 (E_RNA) where: Base-Base interactions energy: -404.846 where: short stacking energy: -157.276 Base-Backbone interact. energy: 1.506 local terms energy: -176.087416 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: -133.200 (S_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: 71 Temperature: 1.150000 Total energy: -707.656835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.656835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.456835 (E_RNA) where: Base-Base interactions energy: -398.148 where: short stacking energy: -156.116 Base-Backbone interact. energy: 1.843 local terms energy: -178.151836 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: -133.200 (S_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: 71 Temperature: 1.200000 Total energy: -705.546843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.546843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.346843 (E_RNA) where: Base-Base interactions energy: -402.031 where: short stacking energy: -157.588 Base-Backbone interact. energy: 2.033 local terms energy: -172.349540 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: -133.200 (S_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: 71 Temperature: 1.250000 Total energy: -701.160993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.160993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.960993 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -155.749 Base-Backbone interact. energy: 1.010 local terms energy: -168.017859 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -687.942596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.942596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.142596 (E_RNA) where: Base-Base interactions energy: -394.321 where: short stacking energy: -153.269 Base-Backbone interact. energy: 2.019 local terms energy: -167.839914 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -693.828273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.828273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.028273 (E_RNA) where: Base-Base interactions energy: -395.183 where: short stacking energy: -154.116 Base-Backbone interact. energy: 0.678 local terms energy: -171.522891 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -9.341 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -730.131205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.131205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.931205 (E_RNA) where: Base-Base interactions energy: -414.574 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.568 local terms energy: -181.789706 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: -133.200 (S_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: 72 Temperature: 0.950000 Total energy: -720.963494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.963494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.763494 (E_RNA) where: Base-Base interactions energy: -410.424 where: short stacking energy: -161.621 Base-Backbone interact. energy: 1.805 local terms energy: -179.144551 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -718.046543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.046543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.846543 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -164.163 Base-Backbone interact. energy: 2.058 local terms energy: -175.882307 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: -133.200 (S_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: -715.548504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.548504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.348504 (E_RNA) where: Base-Base interactions energy: -408.137 where: short stacking energy: -160.036 Base-Backbone interact. energy: 2.461 local terms energy: -176.673025 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: -133.200 (S_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: 72 Temperature: 1.100000 Total energy: -708.802026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.802026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.802026 (E_RNA) where: Base-Base interactions energy: -413.669 where: short stacking energy: -157.499 Base-Backbone interact. energy: 2.908 local terms energy: -172.041945 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -28.327 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: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -711.516390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.516390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.316390 (E_RNA) where: Base-Base interactions energy: -405.589 where: short stacking energy: -158.183 Base-Backbone interact. energy: 1.946 local terms energy: -174.673023 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: -133.200 (S_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: 72 Temperature: 1.200000 Total energy: -709.629192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.629192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.229192 (E_RNA) where: Base-Base interactions energy: -407.099 where: short stacking energy: -159.146 Base-Backbone interact. energy: 1.909 local terms energy: -173.039518 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: -131.400 (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: 72 Temperature: 1.250000 Total energy: -702.298925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.298925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.098925 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -154.618 Base-Backbone interact. energy: 2.127 local terms energy: -172.228814 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -698.042062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.042062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.242062 (E_RNA) where: Base-Base interactions energy: -405.302 where: short stacking energy: -148.376 Base-Backbone interact. energy: 0.598 local terms energy: -165.538005 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -696.505868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.505868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705868 (E_RNA) where: Base-Base interactions energy: -404.731 where: short stacking energy: -158.243 Base-Backbone interact. energy: 2.081 local terms energy: -166.055507 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -725.646031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.646031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.446031 (E_RNA) where: Base-Base interactions energy: -411.675 where: short stacking energy: -162.952 Base-Backbone interact. energy: 1.685 local terms energy: -182.455504 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -720.553986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.553986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.353986 (E_RNA) where: Base-Base interactions energy: -413.930 where: short stacking energy: -160.424 Base-Backbone interact. energy: 1.860 local terms energy: -175.284615 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -10.364 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: -133.200 (S_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: 73 Temperature: 1.000000 Total energy: -715.668978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.668978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.468978 (E_RNA) where: Base-Base interactions energy: -406.692 where: short stacking energy: -159.245 Base-Backbone interact. energy: 1.843 local terms energy: -177.620150 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: -133.200 (S_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: 73 Temperature: 1.050000 Total energy: -714.637825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.637825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.237825 (E_RNA) where: Base-Base interactions energy: -407.080 where: short stacking energy: -159.467 Base-Backbone interact. energy: 2.116 local terms energy: -178.273934 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -709.413250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.413250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.213250 (E_RNA) where: Base-Base interactions energy: -399.650 where: short stacking energy: -152.019 Base-Backbone interact. energy: 2.066 local terms energy: -178.628918 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -702.452439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.452439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.852439 (E_RNA) where: Base-Base interactions energy: -404.384 where: short stacking energy: -161.989 Base-Backbone interact. energy: 2.468 local terms energy: -170.936253 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -697.890042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.890042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.490042 (E_RNA) where: Base-Base interactions energy: -395.510 where: short stacking energy: -152.402 Base-Backbone interact. energy: 2.152 local terms energy: -173.131802 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -695.678301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.678301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.878301 (E_RNA) where: Base-Base interactions energy: -397.123 where: short stacking energy: -157.418 Base-Backbone interact. energy: 1.086 local terms energy: -171.840714 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -705.180343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.180343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.580343 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -162.646 Base-Backbone interact. energy: 3.419 local terms energy: -167.178776 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -8.653 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -691.490207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.490207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.690207 (E_RNA) where: Base-Base interactions energy: -392.158 where: short stacking energy: -149.704 Base-Backbone interact. energy: 1.703 local terms energy: -173.234904 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -724.555685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.555685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.155685 (E_RNA) where: Base-Base interactions energy: -413.891 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.009 local terms energy: -179.256134 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -729.508689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.508689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.108689 (E_RNA) where: Base-Base interactions energy: -421.677 where: short stacking energy: -166.642 Base-Backbone interact. energy: 0.846 local terms energy: -177.278136 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: -131.400 (S_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: 74 Temperature: 1.000000 Total energy: -724.686852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.686852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.486852 (E_RNA) where: Base-Base interactions energy: -415.306 where: short stacking energy: -165.198 Base-Backbone interact. energy: 1.584 local terms energy: -177.765156 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: -133.200 (S_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: 74 Temperature: 1.050000 Total energy: -707.799876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.799876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.999876 (E_RNA) where: Base-Base interactions energy: -402.000 where: short stacking energy: -153.598 Base-Backbone interact. energy: 1.384 local terms energy: -179.384187 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -713.994232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.994232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.394232 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -160.168 Base-Backbone interact. energy: 2.081 local terms energy: -180.479924 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -709.614856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.614856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.414856 (E_RNA) where: Base-Base interactions energy: -404.758 where: short stacking energy: -157.355 Base-Backbone interact. energy: 2.024 local terms energy: -173.681342 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -709.253487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.253487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.853487 (E_RNA) where: Base-Base interactions energy: -404.826 where: short stacking energy: -159.144 Base-Backbone interact. energy: 1.072 local terms energy: -174.099575 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -702.709125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.709125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.109125 (E_RNA) where: Base-Base interactions energy: -400.739 where: short stacking energy: -144.412 Base-Backbone interact. energy: 1.625 local terms energy: -173.995951 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -690.738754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.738754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.938754 (E_RNA) where: Base-Base interactions energy: -383.641 where: short stacking energy: -146.999 Base-Backbone interact. energy: 1.406 local terms energy: -180.704084 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -694.048978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.048978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.248978 (E_RNA) where: Base-Base interactions energy: -400.350 where: short stacking energy: -148.804 Base-Backbone interact. energy: 1.552 local terms energy: -167.451052 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -11.214 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -726.463409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.463409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263409 (E_RNA) where: Base-Base interactions energy: -415.278 where: short stacking energy: -165.994 Base-Backbone interact. energy: 1.959 local terms energy: -179.943707 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: -133.200 (S_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: 75 Temperature: 0.950000 Total energy: -722.264818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.264818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.064818 (E_RNA) where: Base-Base interactions energy: -415.798 where: short stacking energy: -162.637 Base-Backbone interact. energy: 2.014 local terms energy: -175.281152 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -10.805 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: -133.200 (S_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: -723.942774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.942774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.542774 (E_RNA) where: Base-Base interactions energy: -413.338 where: short stacking energy: -164.288 Base-Backbone interact. energy: 1.955 local terms energy: -181.160389 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -718.533378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.533378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.133378 (E_RNA) where: Base-Base interactions energy: -409.658 where: short stacking energy: -159.974 Base-Backbone interact. energy: 0.748 local terms energy: -178.223526 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -708.963378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.963378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.563378 (E_RNA) where: Base-Base interactions energy: -404.157 where: short stacking energy: -160.720 Base-Backbone interact. energy: 1.908 local terms energy: -175.314055 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -720.066559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.066559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.866559 (E_RNA) where: Base-Base interactions energy: -413.368 where: short stacking energy: -166.777 Base-Backbone interact. energy: 1.634 local terms energy: -175.133369 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -706.189348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.189348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.589348 (E_RNA) where: Base-Base interactions energy: -402.715 where: short stacking energy: -160.763 Base-Backbone interact. energy: 0.497 local terms energy: -174.371410 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -697.686991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.686991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.886991 (E_RNA) where: Base-Base interactions energy: -396.814 where: short stacking energy: -153.641 Base-Backbone interact. energy: 0.423 local terms energy: -173.496449 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -696.238365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.238365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.238365 (E_RNA) where: Base-Base interactions energy: -402.181 where: short stacking energy: -148.712 Base-Backbone interact. energy: 1.906 local terms energy: -169.963599 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -9.935 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -40.301 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -702.462341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.462341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.262341 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -155.057 Base-Backbone interact. energy: 2.002 local terms energy: -172.925118 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: -133.200 (S_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: 76 Temperature: 0.900000 Total energy: -726.370126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.370126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.170126 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -164.226 Base-Backbone interact. energy: 0.837 local terms energy: -178.573813 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -720.579156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.579156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.379156 (E_RNA) where: Base-Base interactions energy: -410.562 where: short stacking energy: -163.026 Base-Backbone interact. energy: 1.224 local terms energy: -178.041215 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: -133.200 (S_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: 76 Temperature: 1.000000 Total energy: -722.769304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.769304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.569304 (E_RNA) where: Base-Base interactions energy: -416.081 where: short stacking energy: -164.682 Base-Backbone interact. energy: 4.101 local terms energy: -177.589475 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: -133.200 (S_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: -716.060351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.060351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.460351 (E_RNA) where: Base-Base interactions energy: -417.517 where: short stacking energy: -153.206 Base-Backbone interact. energy: 1.352 local terms energy: -170.295078 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -715.533087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.533087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.333087 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -158.748 Base-Backbone interact. energy: 1.674 local terms energy: -175.384675 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: -133.200 (S_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: 76 Temperature: 1.150000 Total energy: -706.958006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.958006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958006 (E_RNA) where: Base-Base interactions energy: -408.640 where: short stacking energy: -161.323 Base-Backbone interact. energy: 1.928 local terms energy: -174.245113 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -700.207928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.207928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.407928 (E_RNA) where: Base-Base interactions energy: -398.780 where: short stacking energy: -154.112 Base-Backbone interact. energy: 0.906 local terms energy: -174.534164 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -698.124931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.124931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124931 (E_RNA) where: Base-Base interactions energy: -399.233 where: short stacking energy: -154.303 Base-Backbone interact. energy: 1.078 local terms energy: -173.970275 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -695.089548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.089548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.489548 (E_RNA) where: Base-Base interactions energy: -391.637 where: short stacking energy: -150.653 Base-Backbone interact. energy: 2.157 local terms energy: -176.010312 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -698.582840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.582840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.382840 (E_RNA) where: Base-Base interactions energy: -397.602 where: short stacking energy: -152.006 Base-Backbone interact. energy: 1.452 local terms energy: -169.232417 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -8.185 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: -133.200 (S_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: 77 Temperature: 0.900000 Total energy: -722.876335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.876335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.676335 (E_RNA) where: Base-Base interactions energy: -414.397 where: short stacking energy: -162.394 Base-Backbone interact. energy: 1.053 local terms energy: -176.331996 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -722.770038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.770038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.570038 (E_RNA) where: Base-Base interactions energy: -413.745 where: short stacking energy: -164.370 Base-Backbone interact. energy: 2.427 local terms energy: -178.251133 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: -133.200 (S_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: 77 Temperature: 1.000000 Total energy: -728.292637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.292637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.092637 (E_RNA) where: Base-Base interactions energy: -415.325 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.092 local terms energy: -179.675750 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -722.620718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.620718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.420718 (E_RNA) where: Base-Base interactions energy: -413.321 where: short stacking energy: -154.250 Base-Backbone interact. energy: 1.969 local terms energy: -178.069039 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -714.813603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.813603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.613603 (E_RNA) where: Base-Base interactions energy: -413.047 where: short stacking energy: -163.322 Base-Backbone interact. energy: 1.469 local terms energy: -170.035737 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -705.661249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.661249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.261249 (E_RNA) where: Base-Base interactions energy: -404.148 where: short stacking energy: -151.636 Base-Backbone interact. energy: 2.090 local terms energy: -172.202985 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -710.930265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.930265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.530265 (E_RNA) where: Base-Base interactions energy: -403.849 where: short stacking energy: -159.829 Base-Backbone interact. energy: 1.772 local terms energy: -177.453994 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: -131.400 (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: 77 Temperature: 1.250000 Total energy: -701.400663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.400663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.400663 (E_RNA) where: Base-Base interactions energy: -401.294 where: short stacking energy: -152.470 Base-Backbone interact. energy: 1.954 local terms energy: -176.060372 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -699.570363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.570363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.170363 (E_RNA) where: Base-Base interactions energy: -391.899 where: short stacking energy: -149.103 Base-Backbone interact. energy: 1.365 local terms energy: -177.635684 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -690.215538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.215538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.415538 (E_RNA) where: Base-Base interactions energy: -403.306 where: short stacking energy: -152.879 Base-Backbone interact. energy: 2.856 local terms energy: -161.965042 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -726.829289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.829289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.629289 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.070 local terms energy: -179.765202 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -724.906026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.906026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706026 (E_RNA) where: Base-Base interactions energy: -412.419 where: short stacking energy: -164.412 Base-Backbone interact. energy: 1.233 local terms energy: -180.520935 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: -133.200 (S_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: 78 Temperature: 1.000000 Total energy: -725.867871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.867871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.667871 (E_RNA) where: Base-Base interactions energy: -415.156 where: short stacking energy: -165.145 Base-Backbone interact. energy: 2.130 local terms energy: -179.641866 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -717.354064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.354064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.154064 (E_RNA) where: Base-Base interactions energy: -410.354 where: short stacking energy: -162.659 Base-Backbone interact. energy: 2.340 local terms energy: -176.140057 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -709.141922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.141922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.741922 (E_RNA) where: Base-Base interactions energy: -409.092 where: short stacking energy: -163.774 Base-Backbone interact. energy: 1.927 local terms energy: -170.576496 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -695.132513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.132513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.332513 (E_RNA) where: Base-Base interactions energy: -402.373 where: short stacking energy: -145.649 Base-Backbone interact. energy: 1.937 local terms energy: -166.896075 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -695.350665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.350665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.350665 (E_RNA) where: Base-Base interactions energy: -396.597 where: short stacking energy: -151.078 Base-Backbone interact. energy: 1.820 local terms energy: -174.574091 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -30.261 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: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -698.686156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.686156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.086156 (E_RNA) where: Base-Base interactions energy: -403.853 where: short stacking energy: -160.417 Base-Backbone interact. energy: 1.894 local terms energy: -167.126910 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -11.300 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: -129.600 (S_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: 78 Temperature: 1.300000 Total energy: -699.285150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.285150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.085150 (E_RNA) where: Base-Base interactions energy: -395.617 where: short stacking energy: -155.672 Base-Backbone interact. energy: 3.251 local terms energy: -173.719124 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -690.322955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.322955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.522955 (E_RNA) where: Base-Base interactions energy: -392.375 where: short stacking energy: -145.879 Base-Backbone interact. energy: 2.016 local terms energy: -172.163806 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -730.764437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.764437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.564437 (E_RNA) where: Base-Base interactions energy: -416.776 where: short stacking energy: -165.592 Base-Backbone interact. energy: 1.920 local terms energy: -182.708793 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: -133.200 (S_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: 79 Temperature: 0.950000 Total energy: -728.375546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.375546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.175546 (E_RNA) where: Base-Base interactions energy: -418.030 where: short stacking energy: -163.341 Base-Backbone interact. energy: 2.122 local terms energy: -179.267699 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -720.610211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.610211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.410211 (E_RNA) where: Base-Base interactions energy: -415.661 where: short stacking energy: -163.130 Base-Backbone interact. energy: 2.071 local terms energy: -173.820185 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -715.999582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.999582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.999582 (E_RNA) where: Base-Base interactions energy: -422.713 where: short stacking energy: -153.900 Base-Backbone interact. energy: 1.993 local terms energy: -169.279888 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -698.372000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.372000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.172000 (E_RNA) where: Base-Base interactions energy: -399.622 where: short stacking energy: -151.034 Base-Backbone interact. energy: 0.402 local terms energy: -165.952195 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: -133.200 (S_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: 79 Temperature: 1.150000 Total energy: -697.316952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.316952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.516952 (E_RNA) where: Base-Base interactions energy: -403.449 where: short stacking energy: -156.850 Base-Backbone interact. energy: 1.976 local terms energy: -168.043170 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -691.655975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.655975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.255975 (E_RNA) where: Base-Base interactions energy: -397.918 where: short stacking energy: -156.234 Base-Backbone interact. energy: 2.260 local terms energy: -164.597825 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -10.576 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -696.363478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.363478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.763478 (E_RNA) where: Base-Base interactions energy: -403.896 where: short stacking energy: -161.456 Base-Backbone interact. energy: 2.153 local terms energy: -165.021050 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -10.017 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: -129.600 (S_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: 79 Temperature: 1.300000 Total energy: -699.358870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.358870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.958870 (E_RNA) where: Base-Base interactions energy: -398.004 where: short stacking energy: -164.303 Base-Backbone interact. energy: 2.112 local terms energy: -172.067142 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -8.445 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -685.280957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.280957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.480957 (E_RNA) where: Base-Base interactions energy: -393.494 where: short stacking energy: -154.561 Base-Backbone interact. energy: 1.976 local terms energy: -165.962549 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -724.996070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.996070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.796070 (E_RNA) where: Base-Base interactions energy: -414.926 where: short stacking energy: -164.482 Base-Backbone interact. energy: 1.986 local terms energy: -178.856328 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: -133.200 (S_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: 80 Temperature: 0.950000 Total energy: -719.377106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.377106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.177106 (E_RNA) where: Base-Base interactions energy: -411.473 where: short stacking energy: -164.156 Base-Backbone interact. energy: 1.990 local terms energy: -176.694411 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -715.909655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.909655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.909655 (E_RNA) where: Base-Base interactions energy: -419.226 where: short stacking energy: -150.919 Base-Backbone interact. energy: 2.045 local terms energy: -172.728933 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -45.050 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: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -720.514445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.514445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.314445 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -161.401 Base-Backbone interact. energy: 1.505 local terms energy: -171.407478 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -702.267637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.267637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.467637 (E_RNA) where: Base-Base interactions energy: -406.888 where: short stacking energy: -154.870 Base-Backbone interact. energy: 1.265 local terms energy: -168.844815 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: -127.800 (S_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: 80 Temperature: 1.150000 Total energy: -709.040721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.040721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.240721 (E_RNA) where: Base-Base interactions energy: -411.320 where: short stacking energy: -161.461 Base-Backbone interact. energy: 1.883 local terms energy: -171.803412 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -703.377812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.377812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.577812 (E_RNA) where: Base-Base interactions energy: -402.076 where: short stacking energy: -155.139 Base-Backbone interact. energy: 1.769 local terms energy: -175.270948 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: -127.800 (S_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: 80 Temperature: 1.250000 Total energy: -701.371027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.371027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.971027 (E_RNA) where: Base-Base interactions energy: -405.163 where: short stacking energy: -151.796 Base-Backbone interact. energy: 1.940 local terms energy: -166.748779 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -707.255823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.255823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.055823 (E_RNA) where: Base-Base interactions energy: -406.608 where: short stacking energy: -160.650 Base-Backbone interact. energy: 1.487 local terms energy: -168.935638 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -9.213 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -678.079659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.079659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.079659 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -157.934 Base-Backbone interact. energy: 4.968 local terms energy: -164.507582 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -28.048 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: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -721.251333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.251333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.051333 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -161.237 Base-Backbone interact. energy: 2.087 local terms energy: -180.382778 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -721.570169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.570169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.570169 (E_RNA) where: Base-Base interactions energy: -420.251 where: short stacking energy: -157.465 Base-Backbone interact. energy: 1.635 local terms energy: -176.954277 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -29.776 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: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -713.142196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.142196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.942196 (E_RNA) where: Base-Base interactions energy: -402.606 where: short stacking energy: -157.782 Base-Backbone interact. energy: 2.038 local terms energy: -179.374694 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -709.072483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.072483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872483 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -155.960 Base-Backbone interact. energy: 2.481 local terms energy: -176.495686 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: -133.200 (S_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: 81 Temperature: 1.100000 Total energy: -714.508073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.508073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.308073 (E_RNA) where: Base-Base interactions energy: -407.713 where: short stacking energy: -164.417 Base-Backbone interact. energy: 0.186 local terms energy: -173.780907 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -10.772 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: -133.200 (S_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: 81 Temperature: 1.150000 Total energy: -705.185507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.185507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.185507 (E_RNA) where: Base-Base interactions energy: -408.625 where: short stacking energy: -154.774 Base-Backbone interact. energy: 0.519 local terms energy: -171.078950 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -701.093673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.093673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.893673 (E_RNA) where: Base-Base interactions energy: -402.903 where: short stacking energy: -151.038 Base-Backbone interact. energy: 1.750 local terms energy: -166.741001 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: -133.200 (S_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: -695.113623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.113623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.313623 (E_RNA) where: Base-Base interactions energy: -402.063 where: short stacking energy: -146.473 Base-Backbone interact. energy: 1.794 local terms energy: -167.043797 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -698.034247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.034247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.834247 (E_RNA) where: Base-Base interactions energy: -400.079 where: short stacking energy: -157.693 Base-Backbone interact. energy: 2.144 local terms energy: -166.899194 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -682.093833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.093833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.693833 (E_RNA) where: Base-Base interactions energy: -390.620 where: short stacking energy: -152.366 Base-Backbone interact. energy: 5.813 local terms energy: -165.886858 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -10.971 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -731.993783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.993783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.993783 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -164.645 Base-Backbone interact. energy: 2.701 local terms energy: -171.867439 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -27.112 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: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -719.595153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.595153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.395153 (E_RNA) where: Base-Base interactions energy: -410.781 where: short stacking energy: -162.673 Base-Backbone interact. energy: 2.066 local terms energy: -177.679361 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -711.518719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.518719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.118719 (E_RNA) where: Base-Base interactions energy: -407.940 where: short stacking energy: -161.947 Base-Backbone interact. energy: 1.939 local terms energy: -174.117548 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -707.440908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.440908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.440908 (E_RNA) where: Base-Base interactions energy: -405.081 where: short stacking energy: -159.509 Base-Backbone interact. energy: 1.757 local terms energy: -178.116765 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -30.658 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: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -704.240525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.240525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.440525 (E_RNA) where: Base-Base interactions energy: -408.620 where: short stacking energy: -152.948 Base-Backbone interact. energy: 0.011 local terms energy: -167.830938 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: -127.800 (S_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: 82 Temperature: 1.150000 Total energy: -704.384264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.384264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.984264 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -157.676 Base-Backbone interact. energy: 1.605 local terms energy: -168.374425 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -10.306 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -693.875900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.875900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075900 (E_RNA) where: Base-Base interactions energy: -391.883 where: short stacking energy: -148.386 Base-Backbone interact. energy: 1.558 local terms energy: -175.751024 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -691.800802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.800802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.800802 (E_RNA) where: Base-Base interactions energy: -398.405 where: short stacking energy: -156.258 Base-Backbone interact. energy: 2.210 local terms energy: -169.605772 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -10.943 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -26.754 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: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -693.331374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.331374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.531374 (E_RNA) where: Base-Base interactions energy: -396.892 where: short stacking energy: -152.855 Base-Backbone interact. energy: 0.569 local terms energy: -169.207464 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -10.138 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -680.442303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.442303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.442303 (E_RNA) where: Base-Base interactions energy: -390.634 where: short stacking energy: -146.663 Base-Backbone interact. energy: 0.305 local terms energy: -164.113372 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -729.357962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.357962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.157962 (E_RNA) where: Base-Base interactions energy: -419.391 where: short stacking energy: -167.530 Base-Backbone interact. energy: 2.028 local terms energy: -178.795412 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -10.883 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: -133.200 (S_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: 83 Temperature: 0.950000 Total energy: -720.404189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.404189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.204189 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -163.049 Base-Backbone interact. energy: 1.835 local terms energy: -175.961307 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -721.166638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.166638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.966638 (E_RNA) where: Base-Base interactions energy: -414.070 where: short stacking energy: -165.341 Base-Backbone interact. energy: 1.975 local terms energy: -175.871885 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -702.697669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.697669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.897669 (E_RNA) where: Base-Base interactions energy: -406.339 where: short stacking energy: -151.908 Base-Backbone interact. energy: 1.619 local terms energy: -170.178010 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -707.864456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.864456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.464456 (E_RNA) where: Base-Base interactions energy: -403.646 where: short stacking energy: -158.773 Base-Backbone interact. energy: 1.923 local terms energy: -174.740987 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -709.067268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.067268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.867268 (E_RNA) where: Base-Base interactions energy: -409.128 where: short stacking energy: -160.451 Base-Backbone interact. energy: 3.465 local terms energy: -170.203956 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -694.298492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.298492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498492 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -152.960 Base-Backbone interact. energy: 1.813 local terms energy: -167.306542 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -697.280577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.280577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280577 (E_RNA) where: Base-Base interactions energy: -404.659 where: short stacking energy: -158.244 Base-Backbone interact. energy: 2.469 local terms energy: -169.090569 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -27.541 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: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -692.548408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.548408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.948408 (E_RNA) where: Base-Base interactions energy: -396.564 where: short stacking energy: -155.233 Base-Backbone interact. energy: 1.875 local terms energy: -168.259691 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -686.167626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.167626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.967626 (E_RNA) where: Base-Base interactions energy: -394.399 where: short stacking energy: -155.766 Base-Backbone interact. energy: 2.110 local terms energy: -169.678125 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -27.209 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: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -721.264938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.264938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.064938 (E_RNA) where: Base-Base interactions energy: -413.009 where: short stacking energy: -167.553 Base-Backbone interact. energy: 1.811 local terms energy: -176.866764 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: -133.200 (S_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: 84 Temperature: 0.950000 Total energy: -724.220156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.220156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.020156 (E_RNA) where: Base-Base interactions energy: -408.935 where: short stacking energy: -159.612 Base-Backbone interact. energy: 0.166 local terms energy: -182.252047 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -720.991542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.991542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.791542 (E_RNA) where: Base-Base interactions energy: -410.165 where: short stacking energy: -160.867 Base-Backbone interact. energy: 2.039 local terms energy: -179.665446 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -701.275730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.275730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.275730 (E_RNA) where: Base-Base interactions energy: -403.835 where: short stacking energy: -152.926 Base-Backbone interact. energy: 2.396 local terms energy: -173.836137 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -28.208 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: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -703.321686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.321686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.121686 (E_RNA) where: Base-Base interactions energy: -402.710 where: short stacking energy: -162.014 Base-Backbone interact. energy: 1.987 local terms energy: -169.398249 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -701.020697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.020697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.220697 (E_RNA) where: Base-Base interactions energy: -398.913 where: short stacking energy: -154.580 Base-Backbone interact. energy: 1.868 local terms energy: -176.175825 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -708.439033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.439033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.839033 (E_RNA) where: Base-Base interactions energy: -405.048 where: short stacking energy: -159.677 Base-Backbone interact. energy: 2.028 local terms energy: -175.818872 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -702.090128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.090128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.490128 (E_RNA) where: Base-Base interactions energy: -400.028 where: short stacking energy: -158.134 Base-Backbone interact. energy: 2.131 local terms energy: -174.592393 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -691.935574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.935574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.135574 (E_RNA) where: Base-Base interactions energy: -399.362 where: short stacking energy: -153.724 Base-Backbone interact. energy: 0.975 local terms energy: -165.748442 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -9.399 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: -127.800 (S_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: 84 Temperature: 1.350000 Total energy: -685.443087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.443087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.443087 (E_RNA) where: Base-Base interactions energy: -395.429 where: short stacking energy: -152.237 Base-Backbone interact. energy: 2.581 local terms energy: -166.594753 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -28.925 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: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -721.636680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.636680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.436680 (E_RNA) where: Base-Base interactions energy: -411.067 where: short stacking energy: -157.702 Base-Backbone interact. energy: 1.748 local terms energy: -179.116868 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: -133.200 (S_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: 85 Temperature: 0.950000 Total energy: -722.495631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.495631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.295631 (E_RNA) where: Base-Base interactions energy: -415.287 where: short stacking energy: -160.497 Base-Backbone interact. energy: 1.088 local terms energy: -175.097283 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -723.845277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.845277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.645277 (E_RNA) where: Base-Base interactions energy: -410.127 where: short stacking energy: -163.178 Base-Backbone interact. energy: 0.137 local terms energy: -180.655314 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -700.467392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.467392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.667392 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -158.143 Base-Backbone interact. energy: 0.040 local terms energy: -168.245799 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -716.743475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.743475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.543475 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -159.195 Base-Backbone interact. energy: 2.664 local terms energy: -176.152700 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -698.721792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.721792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.921792 (E_RNA) where: Base-Base interactions energy: -401.787 where: short stacking energy: -155.045 Base-Backbone interact. energy: 2.604 local terms energy: -171.739651 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -697.666767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.666767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.866767 (E_RNA) where: Base-Base interactions energy: -397.567 where: short stacking energy: -150.413 Base-Backbone interact. energy: 1.653 local terms energy: -173.953221 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -707.765453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.765453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.565453 (E_RNA) where: Base-Base interactions energy: -402.348 where: short stacking energy: -160.995 Base-Backbone interact. energy: 1.258 local terms energy: -173.475008 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: -133.200 (S_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: 85 Temperature: 1.300000 Total energy: -699.753054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.753054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.353054 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -153.445 Base-Backbone interact. energy: 2.227 local terms energy: -170.193034 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: -131.400 (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: 85 Temperature: 1.350000 Total energy: -690.170561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.170561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.370561 (E_RNA) where: Base-Base interactions energy: -389.385 where: short stacking energy: -146.158 Base-Backbone interact. energy: 3.449 local terms energy: -176.434166 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -721.381273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.381273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.981273 (E_RNA) where: Base-Base interactions energy: -410.531 where: short stacking energy: -158.866 Base-Backbone interact. energy: 0.901 local terms energy: -180.351923 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -721.822293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.822293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.622293 (E_RNA) where: Base-Base interactions energy: -409.781 where: short stacking energy: -159.347 Base-Backbone interact. energy: 1.788 local terms energy: -180.628882 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -703.957536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.957536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.157536 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -148.882 Base-Backbone interact. energy: 3.823 local terms energy: -171.483833 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -721.102127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.102127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.702127 (E_RNA) where: Base-Base interactions energy: -411.485 where: short stacking energy: -162.768 Base-Backbone interact. energy: 1.923 local terms energy: -180.139504 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -717.137122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.137122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.937122 (E_RNA) where: Base-Base interactions energy: -407.842 where: short stacking energy: -160.808 Base-Backbone interact. energy: 1.622 local terms energy: -177.716531 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -692.879030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.879030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.279030 (E_RNA) where: Base-Base interactions energy: -395.072 where: short stacking energy: -150.855 Base-Backbone interact. energy: 1.102 local terms energy: -169.308494 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -710.680738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.680738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.280738 (E_RNA) where: Base-Base interactions energy: -410.007 where: short stacking energy: -157.502 Base-Backbone interact. energy: 2.789 local terms energy: -172.063117 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -690.985292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.985292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.985292 (E_RNA) where: Base-Base interactions energy: -396.040 where: short stacking energy: -156.115 Base-Backbone interact. energy: 1.215 local terms energy: -170.159877 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -699.419686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.419686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.619686 (E_RNA) where: Base-Base interactions energy: -404.709 where: short stacking energy: -157.630 Base-Backbone interact. energy: 2.325 local terms energy: -169.236161 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: -127.800 (S_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: 86 Temperature: 1.350000 Total energy: -700.753530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.753530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.553530 (E_RNA) where: Base-Base interactions energy: -391.759 where: short stacking energy: -156.106 Base-Backbone interact. energy: 2.012 local terms energy: -177.806021 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: -133.200 (S_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: 87 Temperature: 0.900000 Total energy: -721.109259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.109259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.709259 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -163.820 Base-Backbone interact. energy: 4.503 local terms energy: -177.661146 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -725.026755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.026755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.826755 (E_RNA) where: Base-Base interactions energy: -411.116 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.615 local terms energy: -180.096312 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -704.166553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.166553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.366553 (E_RNA) where: Base-Base interactions energy: -406.036 where: short stacking energy: -149.139 Base-Backbone interact. energy: 1.780 local terms energy: -172.110621 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -724.360043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.360043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.160043 (E_RNA) where: Base-Base interactions energy: -412.148 where: short stacking energy: -163.526 Base-Backbone interact. energy: 2.420 local terms energy: -181.432654 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: -133.200 (S_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: 87 Temperature: 1.100000 Total energy: -710.886029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.886029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.086029 (E_RNA) where: Base-Base interactions energy: -407.610 where: short stacking energy: -161.916 Base-Backbone interact. energy: 1.999 local terms energy: -177.475325 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -44.266 Dist. restrs. and SS energy: -127.800 (S_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: 87 Temperature: 1.150000 Total energy: -696.516203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.516203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.516203 (E_RNA) where: Base-Base interactions energy: -404.007 where: short stacking energy: -154.670 Base-Backbone interact. energy: 3.277 local terms energy: -169.785860 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -28.133 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: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -692.083822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.083822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.283822 (E_RNA) where: Base-Base interactions energy: -396.291 where: short stacking energy: -153.534 Base-Backbone interact. energy: 1.865 local terms energy: -169.857845 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: -127.800 (S_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: 87 Temperature: 1.250000 Total energy: -695.681095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.681095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.881095 (E_RNA) where: Base-Base interactions energy: -398.377 where: short stacking energy: -152.120 Base-Backbone interact. energy: 2.910 local terms energy: -172.414250 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -694.517998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.517998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.717998 (E_RNA) where: Base-Base interactions energy: -399.897 where: short stacking energy: -154.329 Base-Backbone interact. energy: 1.885 local terms energy: -168.706344 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: -127.800 (S_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: 87 Temperature: 1.350000 Total energy: -695.294850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.294850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294850 (E_RNA) where: Base-Base interactions energy: -395.748 where: short stacking energy: -154.392 Base-Backbone interact. energy: 1.624 local terms energy: -175.170967 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -26.802 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: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -723.802681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.802681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.602681 (E_RNA) where: Base-Base interactions energy: -412.872 where: short stacking energy: -164.279 Base-Backbone interact. energy: 2.074 local terms energy: -179.804759 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: -133.200 (S_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: 88 Temperature: 0.950000 Total energy: -720.179112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.179112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.979112 (E_RNA) where: Base-Base interactions energy: -413.437 where: short stacking energy: -155.020 Base-Backbone interact. energy: 1.514 local terms energy: -175.055733 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -718.035118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.035118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.835118 (E_RNA) where: Base-Base interactions energy: -413.343 where: short stacking energy: -161.771 Base-Backbone interact. energy: 1.687 local terms energy: -173.179421 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -709.147876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.147876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.547876 (E_RNA) where: Base-Base interactions energy: -410.190 where: short stacking energy: -163.400 Base-Backbone interact. energy: 2.908 local terms energy: -172.266216 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -700.346562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.346562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.346562 (E_RNA) where: Base-Base interactions energy: -403.532 where: short stacking energy: -160.496 Base-Backbone interact. energy: 1.856 local terms energy: -172.670338 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -30.121 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: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -701.448987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.448987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.648987 (E_RNA) where: Base-Base interactions energy: -399.442 where: short stacking energy: -153.134 Base-Backbone interact. energy: 1.352 local terms energy: -175.558495 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -10.195 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -691.167388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.167388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.967388 (E_RNA) where: Base-Base interactions energy: -398.654 where: short stacking energy: -153.028 Base-Backbone interact. energy: 1.558 local terms energy: -169.871354 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -693.274738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.274738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.474738 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -152.076 Base-Backbone interact. energy: 1.305 local terms energy: -166.423165 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -6.655 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -699.214977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.214977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.814977 (E_RNA) where: Base-Base interactions energy: -393.188 where: short stacking energy: -152.937 Base-Backbone interact. energy: 2.097 local terms energy: -176.723271 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -701.970352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.970352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.770352 (E_RNA) where: Base-Base interactions energy: -397.818 where: short stacking energy: -148.850 Base-Backbone interact. energy: 2.013 local terms energy: -172.966029 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -722.860289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.860289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.660289 (E_RNA) where: Base-Base interactions energy: -414.956 where: short stacking energy: -158.461 Base-Backbone interact. energy: 1.639 local terms energy: -176.342953 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: -133.200 (S_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: 89 Temperature: 0.950000 Total energy: -728.813846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.813846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.613846 (E_RNA) where: Base-Base interactions energy: -416.496 where: short stacking energy: -166.415 Base-Backbone interact. energy: 1.960 local terms energy: -181.078167 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: -133.200 (S_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: 89 Temperature: 1.000000 Total energy: -726.165208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.165208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.765208 (E_RNA) where: Base-Base interactions energy: -416.472 where: short stacking energy: -163.365 Base-Backbone interact. energy: 1.410 local terms energy: -179.703173 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -704.208860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.208860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.408860 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -160.350 Base-Backbone interact. energy: 1.224 local terms energy: -174.320741 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -10.071 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -715.446231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.446231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.046231 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -164.726 Base-Backbone interact. energy: 2.048 local terms energy: -176.268843 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -695.279182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.279182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.479182 (E_RNA) where: Base-Base interactions energy: -400.812 where: short stacking energy: -154.998 Base-Backbone interact. energy: 2.709 local terms energy: -169.376201 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -698.913526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.913526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.513526 (E_RNA) where: Base-Base interactions energy: -399.723 where: short stacking energy: -153.260 Base-Backbone interact. energy: 2.154 local terms energy: -169.944179 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -703.685713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.685713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285713 (E_RNA) where: Base-Base interactions energy: -404.452 where: short stacking energy: -162.875 Base-Backbone interact. energy: 1.779 local terms energy: -169.613159 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -694.943221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.943221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.143221 (E_RNA) where: Base-Base interactions energy: -401.822 where: short stacking energy: -158.140 Base-Backbone interact. energy: 2.042 local terms energy: -167.362987 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -9.279 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: -127.800 (S_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: 89 Temperature: 1.350000 Total energy: -701.256169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.256169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.856169 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -149.684 Base-Backbone interact. energy: 2.046 local terms energy: -171.154150 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -727.085711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.085711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.685711 (E_RNA) where: Base-Base interactions energy: -417.451 where: short stacking energy: -166.824 Base-Backbone interact. energy: 0.375 local terms energy: -178.609457 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -725.512333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.512333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.312333 (E_RNA) where: Base-Base interactions energy: -419.937 where: short stacking energy: -164.176 Base-Backbone interact. energy: 2.086 local terms energy: -174.461019 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: -133.200 (S_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: 90 Temperature: 1.000000 Total energy: -723.217385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.217385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017385 (E_RNA) where: Base-Base interactions energy: -415.404 where: short stacking energy: -165.847 Base-Backbone interact. energy: 2.074 local terms energy: -176.686920 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -701.239118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.239118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.639118 (E_RNA) where: Base-Base interactions energy: -401.516 where: short stacking energy: -157.814 Base-Backbone interact. energy: 1.294 local terms energy: -171.417272 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -721.298010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.298010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098010 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -162.799 Base-Backbone interact. energy: 1.962 local terms energy: -177.022891 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: -133.200 (S_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: 90 Temperature: 1.150000 Total energy: -696.173369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.173369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.773369 (E_RNA) where: Base-Base interactions energy: -400.769 where: short stacking energy: -150.116 Base-Backbone interact. energy: 1.982 local terms energy: -165.985967 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -711.163923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.163923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.963923 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -161.493 Base-Backbone interact. energy: 2.236 local terms energy: -172.906795 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: -133.200 (S_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: -688.889910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.889910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.889910 (E_RNA) where: Base-Base interactions energy: -398.681 where: short stacking energy: -147.298 Base-Backbone interact. energy: 0.677 local terms energy: -164.885990 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -692.090987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.090987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.090987 (E_RNA) where: Base-Base interactions energy: -393.651 where: short stacking energy: -150.573 Base-Backbone interact. energy: 1.836 local terms energy: -174.275285 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -697.565214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.565214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.965214 (E_RNA) where: Base-Base interactions energy: -401.923 where: short stacking energy: -156.728 Base-Backbone interact. energy: 0.636 local terms energy: -166.678663 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -725.509707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.509707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.309707 (E_RNA) where: Base-Base interactions energy: -412.484 where: short stacking energy: -163.777 Base-Backbone interact. energy: 3.237 local terms energy: -183.062832 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: -133.200 (S_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: 91 Temperature: 0.950000 Total energy: -726.759462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.759462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.359462 (E_RNA) where: Base-Base interactions energy: -417.222 where: short stacking energy: -163.097 Base-Backbone interact. energy: 1.255 local terms energy: -179.393271 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -719.181510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.181510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.981510 (E_RNA) where: Base-Base interactions energy: -410.170 where: short stacking energy: -159.941 Base-Backbone interact. energy: 2.000 local terms energy: -177.812109 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -709.090859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.090859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.890859 (E_RNA) where: Base-Base interactions energy: -404.478 where: short stacking energy: -158.857 Base-Backbone interact. energy: 1.806 local terms energy: -173.218909 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: -133.200 (S_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: 91 Temperature: 1.100000 Total energy: -714.500252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.500252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.100252 (E_RNA) where: Base-Base interactions energy: -404.318 where: short stacking energy: -160.312 Base-Backbone interact. energy: 1.972 local terms energy: -180.753509 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -702.516113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.516113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.916113 (E_RNA) where: Base-Base interactions energy: -396.885 where: short stacking energy: -154.136 Base-Backbone interact. energy: 2.722 local terms energy: -178.752899 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: -129.600 (S_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: 91 Temperature: 1.200000 Total energy: -699.967521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.967521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.367521 (E_RNA) where: Base-Base interactions energy: -399.617 where: short stacking energy: -156.887 Base-Backbone interact. energy: 1.429 local terms energy: -172.179370 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -9.321 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -696.105860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.105860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.305860 (E_RNA) where: Base-Base interactions energy: -402.754 where: short stacking energy: -160.153 Base-Backbone interact. energy: 1.963 local terms energy: -167.515091 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -9.065 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -686.451406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.451406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.451406 (E_RNA) where: Base-Base interactions energy: -392.195 where: short stacking energy: -154.820 Base-Backbone interact. energy: 2.013 local terms energy: -170.269411 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -29.408 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: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -704.857980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.857980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.257980 (E_RNA) where: Base-Base interactions energy: -403.214 where: short stacking energy: -158.306 Base-Backbone interact. energy: 2.062 local terms energy: -174.105184 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -728.633948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.633948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.433948 (E_RNA) where: Base-Base interactions energy: -419.087 where: short stacking energy: -169.151 Base-Backbone interact. energy: 1.719 local terms energy: -178.065455 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: -133.200 (S_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: 92 Temperature: 0.950000 Total energy: -713.630452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.630452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.430452 (E_RNA) where: Base-Base interactions energy: -405.566 where: short stacking energy: -159.002 Base-Backbone interact. energy: 2.089 local terms energy: -176.953464 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -728.607484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.607484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.407484 (E_RNA) where: Base-Base interactions energy: -415.544 where: short stacking energy: -160.157 Base-Backbone interact. energy: 0.342 local terms energy: -180.205420 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -709.016208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.016208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.816208 (E_RNA) where: Base-Base interactions energy: -404.806 where: short stacking energy: -156.278 Base-Backbone interact. energy: 1.863 local terms energy: -172.873158 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: -133.200 (S_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: 92 Temperature: 1.100000 Total energy: -712.194086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.194086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.394086 (E_RNA) where: Base-Base interactions energy: -413.585 where: short stacking energy: -156.367 Base-Backbone interact. energy: 4.298 local terms energy: -175.107937 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: -127.800 (S_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: 92 Temperature: 1.150000 Total energy: -709.554287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.554287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.354287 (E_RNA) where: Base-Base interactions energy: -401.216 where: short stacking energy: -153.760 Base-Backbone interact. energy: 1.649 local terms energy: -176.786833 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -694.140483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.140483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.340483 (E_RNA) where: Base-Base interactions energy: -400.061 where: short stacking energy: -155.411 Base-Backbone interact. energy: 1.565 local terms energy: -167.843600 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -10.076 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: -127.800 (S_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: 92 Temperature: 1.250000 Total energy: -693.592124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.592124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.792124 (E_RNA) where: Base-Base interactions energy: -393.854 where: short stacking energy: -149.557 Base-Backbone interact. energy: 1.466 local terms energy: -173.404422 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -700.899976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.899976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.499976 (E_RNA) where: Base-Base interactions energy: -403.850 where: short stacking energy: -164.799 Base-Backbone interact. energy: 1.966 local terms energy: -167.615145 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -8.365 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -685.574621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.574621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.774621 (E_RNA) where: Base-Base interactions energy: -393.824 where: short stacking energy: -150.874 Base-Backbone interact. energy: 2.264 local terms energy: -166.214408 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -730.472395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.472395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.272395 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -166.798 Base-Backbone interact. energy: 1.645 local terms energy: -178.064711 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: -133.200 (S_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: -727.043965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.043965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.843965 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -165.656 Base-Backbone interact. energy: 2.014 local terms energy: -181.925569 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: -133.200 (S_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: 93 Temperature: 1.000000 Total energy: -716.179633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.179633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.979633 (E_RNA) where: Base-Base interactions energy: -408.984 where: short stacking energy: -163.372 Base-Backbone interact. energy: 2.016 local terms energy: -176.011660 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -11.038 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: -133.200 (S_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: 93 Temperature: 1.050000 Total energy: -715.831670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.831670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.631670 (E_RNA) where: Base-Base interactions energy: -410.632 where: short stacking energy: -163.186 Base-Backbone interact. energy: 1.416 local terms energy: -173.415894 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -714.506022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.506022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.306022 (E_RNA) where: Base-Base interactions energy: -404.194 where: short stacking energy: -156.597 Base-Backbone interact. energy: 2.163 local terms energy: -179.274265 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -701.688940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.688940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.888940 (E_RNA) where: Base-Base interactions energy: -398.116 where: short stacking energy: -150.484 Base-Backbone interact. energy: 0.824 local terms energy: -176.596291 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -714.465118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.465118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.265118 (E_RNA) where: Base-Base interactions energy: -407.273 where: short stacking energy: -160.872 Base-Backbone interact. energy: 2.021 local terms energy: -176.013186 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: -133.200 (S_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: 93 Temperature: 1.250000 Total energy: -709.512262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.512262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.312262 (E_RNA) where: Base-Base interactions energy: -402.545 where: short stacking energy: -154.482 Base-Backbone interact. energy: 1.693 local terms energy: -175.460450 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -704.518192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.518192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.118192 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -152.763 Base-Backbone interact. energy: 1.982 local terms energy: -177.541055 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -686.578819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.578819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.778819 (E_RNA) where: Base-Base interactions energy: -389.928 where: short stacking energy: -143.331 Base-Backbone interact. energy: 1.541 local terms energy: -170.392169 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -726.746997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.746997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.546997 (E_RNA) where: Base-Base interactions energy: -415.890 where: short stacking energy: -163.929 Base-Backbone interact. energy: 2.304 local terms energy: -179.961486 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: -133.200 (S_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: 94 Temperature: 0.950000 Total energy: -726.709865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.709865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.309865 (E_RNA) where: Base-Base interactions energy: -415.850 where: short stacking energy: -165.999 Base-Backbone interact. energy: 1.821 local terms energy: -181.280457 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: -131.400 (S_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: 94 Temperature: 1.000000 Total energy: -720.923882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.923882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.723882 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.009 local terms energy: -170.285490 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -712.745860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.745860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.545860 (E_RNA) where: Base-Base interactions energy: -402.462 where: short stacking energy: -156.258 Base-Backbone interact. energy: 2.264 local terms energy: -179.347809 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -711.519494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.519494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.119494 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -159.172 Base-Backbone interact. energy: 1.941 local terms energy: -179.485959 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -710.315354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.315354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.315354 (E_RNA) where: Base-Base interactions energy: -407.426 where: short stacking energy: -157.345 Base-Backbone interact. energy: 1.725 local terms energy: -178.613558 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -32.370 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: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -698.453362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.453362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.053362 (E_RNA) where: Base-Base interactions energy: -402.022 where: short stacking energy: -156.964 Base-Backbone interact. energy: 1.680 local terms energy: -166.710867 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -693.890527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.890527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.690527 (E_RNA) where: Base-Base interactions energy: -397.208 where: short stacking energy: -150.067 Base-Backbone interact. energy: 2.145 local terms energy: -165.627621 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: -133.200 (S_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: -696.041556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.041556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.641556 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -157.278 Base-Backbone interact. energy: 2.181 local terms energy: -168.648780 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: -131.400 (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: 94 Temperature: 1.350000 Total energy: -701.128112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.128112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.928112 (E_RNA) where: Base-Base interactions energy: -396.738 where: short stacking energy: -161.661 Base-Backbone interact. energy: 2.143 local terms energy: -173.332759 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -11.132 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: -133.200 (S_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: 95 Temperature: 0.900000 Total energy: -722.076912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.076912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.876912 (E_RNA) where: Base-Base interactions energy: -408.839 where: short stacking energy: -163.562 Base-Backbone interact. energy: 2.117 local terms energy: -182.155035 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: -133.200 (S_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: 95 Temperature: 0.950000 Total energy: -727.801638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.801638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.601638 (E_RNA) where: Base-Base interactions energy: -419.509 where: short stacking energy: -166.717 Base-Backbone interact. energy: 1.947 local terms energy: -177.039413 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: -133.200 (S_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: 95 Temperature: 1.000000 Total energy: -720.732704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.732704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.532704 (E_RNA) where: Base-Base interactions energy: -414.061 where: short stacking energy: -165.215 Base-Backbone interact. energy: 2.158 local terms energy: -175.629741 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -714.622559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.622559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.422559 (E_RNA) where: Base-Base interactions energy: -411.114 where: short stacking energy: -162.640 Base-Backbone interact. energy: 2.383 local terms energy: -172.691124 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -710.843021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.843021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.643021 (E_RNA) where: Base-Base interactions energy: -402.616 where: short stacking energy: -160.199 Base-Backbone interact. energy: 2.079 local terms energy: -177.105700 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: -133.200 (S_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: 95 Temperature: 1.150000 Total energy: -695.096762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.096762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.296762 (E_RNA) where: Base-Base interactions energy: -397.944 where: short stacking energy: -157.051 Base-Backbone interact. energy: 1.910 local terms energy: -171.262515 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -10.707 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -690.646869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.646869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.646869 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -154.881 Base-Backbone interact. energy: 2.158 local terms energy: -162.396061 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -696.388727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.388727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.388727 (E_RNA) where: Base-Base interactions energy: -400.122 where: short stacking energy: -145.064 Base-Backbone interact. energy: 2.100 local terms energy: -172.366518 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -30.554 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: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -698.520738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.520738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.920738 (E_RNA) where: Base-Base interactions energy: -397.457 where: short stacking energy: -156.275 Base-Backbone interact. energy: 1.187 local terms energy: -172.650805 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: -129.600 (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: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -699.825016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.825016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.825016 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -160.323 Base-Backbone interact. energy: 1.265 local terms energy: -168.468530 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -10.169 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -48.893 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: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -731.063177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.063177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.863177 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -167.068 Base-Backbone interact. energy: 2.062 local terms energy: -179.174760 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: -133.200 (S_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: 96 Temperature: 0.950000 Total energy: -726.656790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.656790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.456790 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -166.338 Base-Backbone interact. energy: 1.948 local terms energy: -179.462271 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -718.312536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.312536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.712536 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -164.156 Base-Backbone interact. energy: 2.009 local terms energy: -179.718264 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -711.902597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.902597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.502597 (E_RNA) where: Base-Base interactions energy: -404.974 where: short stacking energy: -160.942 Base-Backbone interact. energy: 2.129 local terms energy: -177.658055 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -698.278231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.278231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.878231 (E_RNA) where: Base-Base interactions energy: -399.307 where: short stacking energy: -159.745 Base-Backbone interact. energy: 2.989 local terms energy: -170.560048 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -712.464952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.464952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.264952 (E_RNA) where: Base-Base interactions energy: -408.728 where: short stacking energy: -163.519 Base-Backbone interact. energy: 1.654 local terms energy: -172.190664 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -697.752657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.752657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.152657 (E_RNA) where: Base-Base interactions energy: -402.247 where: short stacking energy: -156.823 Base-Backbone interact. energy: 2.163 local terms energy: -168.068948 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -697.809366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.809366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.409366 (E_RNA) where: Base-Base interactions energy: -398.007 where: short stacking energy: -145.752 Base-Backbone interact. energy: 1.510 local terms energy: -169.912464 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -693.412626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.412626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.012626 (E_RNA) where: Base-Base interactions energy: -396.999 where: short stacking energy: -156.287 Base-Backbone interact. energy: 1.868 local terms energy: -166.881452 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -8.530 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: -131.400 (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: 96 Temperature: 1.350000 Total energy: -683.960133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.960133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.360133 (E_RNA) where: Base-Base interactions energy: -393.767 where: short stacking energy: -153.730 Base-Backbone interact. energy: 1.975 local terms energy: -162.568062 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -727.754375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.754375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.354375 (E_RNA) where: Base-Base interactions energy: -418.296 where: short stacking energy: -161.387 Base-Backbone interact. energy: 1.275 local terms energy: -179.333349 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -10.728 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -722.879306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.879306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.679306 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -164.971 Base-Backbone interact. energy: 1.311 local terms energy: -178.612464 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -723.617877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.617877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.417877 (E_RNA) where: Base-Base interactions energy: -410.703 where: short stacking energy: -162.692 Base-Backbone interact. energy: 1.436 local terms energy: -181.151459 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -715.799055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.799055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.399055 (E_RNA) where: Base-Base interactions energy: -410.295 where: short stacking energy: -158.599 Base-Backbone interact. energy: 2.227 local terms energy: -176.331201 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -704.739820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.739820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.539820 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -148.230 Base-Backbone interact. energy: 1.968 local terms energy: -175.296741 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: -133.200 (S_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: 97 Temperature: 1.150000 Total energy: -699.458827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.458827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.658827 (E_RNA) where: Base-Base interactions energy: -404.402 where: short stacking energy: -159.482 Base-Backbone interact. energy: 1.333 local terms energy: -168.590615 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -690.367183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.367183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.567183 (E_RNA) where: Base-Base interactions energy: -394.293 where: short stacking energy: -157.681 Base-Backbone interact. energy: 2.060 local terms energy: -170.334078 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -12.146 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -705.219806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.219806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.419806 (E_RNA) where: Base-Base interactions energy: -408.728 where: short stacking energy: -156.008 Base-Backbone interact. energy: 1.392 local terms energy: -170.083743 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -704.690316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.690316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.490316 (E_RNA) where: Base-Base interactions energy: -405.478 where: short stacking energy: -154.300 Base-Backbone interact. energy: 1.874 local terms energy: -167.886690 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -685.783369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.783369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.783369 (E_RNA) where: Base-Base interactions energy: -399.289 where: short stacking energy: -159.299 Base-Backbone interact. energy: 2.843 local terms energy: -163.337210 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -731.312500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.312500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.112500 (E_RNA) where: Base-Base interactions energy: -417.527 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.626 local terms energy: -179.959441 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: -133.200 (S_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: 98 Temperature: 0.950000 Total energy: -726.240826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.240826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.040826 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -162.016 Base-Backbone interact. energy: 1.211 local terms energy: -180.696620 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -718.079811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.079811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.879811 (E_RNA) where: Base-Base interactions energy: -410.572 where: short stacking energy: -163.966 Base-Backbone interact. energy: 1.959 local terms energy: -176.267150 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -717.736048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.736048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.336048 (E_RNA) where: Base-Base interactions energy: -410.114 where: short stacking energy: -163.002 Base-Backbone interact. energy: 1.953 local terms energy: -178.175184 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -702.996039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.996039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.996039 (E_RNA) where: Base-Base interactions energy: -412.075 where: short stacking energy: -162.635 Base-Backbone interact. energy: 3.515 local terms energy: -168.435764 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -21.644 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: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -710.766925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.766925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.566925 (E_RNA) where: Base-Base interactions energy: -402.037 where: short stacking energy: -159.969 Base-Backbone interact. energy: 1.142 local terms energy: -176.672310 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: -133.200 (S_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: 98 Temperature: 1.200000 Total energy: -690.754485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.754485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.954485 (E_RNA) where: Base-Base interactions energy: -392.001 where: short stacking energy: -159.030 Base-Backbone interact. energy: 0.598 local terms energy: -171.550890 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -10.159 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -704.560061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.560061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.760061 (E_RNA) where: Base-Base interactions energy: -405.585 where: short stacking energy: -156.713 Base-Backbone interact. energy: 2.094 local terms energy: -173.269074 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -684.588650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.588650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.588650 (E_RNA) where: Base-Base interactions energy: -391.143 where: short stacking energy: -143.076 Base-Backbone interact. energy: 2.059 local terms energy: -169.505135 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -693.612304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.612304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212304 (E_RNA) where: Base-Base interactions energy: -399.717 where: short stacking energy: -153.486 Base-Backbone interact. energy: 3.604 local terms energy: -166.099019 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -728.754588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.754588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554588 (E_RNA) where: Base-Base interactions energy: -416.663 where: short stacking energy: -163.959 Base-Backbone interact. energy: 0.729 local terms energy: -179.621356 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: -133.200 (S_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: 99 Temperature: 0.950000 Total energy: -729.016261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.016261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.816261 (E_RNA) where: Base-Base interactions energy: -419.486 where: short stacking energy: -165.658 Base-Backbone interact. energy: 0.849 local terms energy: -177.179021 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -11.323 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -719.073674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.073674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.873674 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -163.020 Base-Backbone interact. energy: 1.925 local terms energy: -171.898463 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: -133.200 (S_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: 99 Temperature: 1.050000 Total energy: -711.852294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.852294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.452294 (E_RNA) where: Base-Base interactions energy: -410.141 where: short stacking energy: -165.125 Base-Backbone interact. energy: 2.118 local terms energy: -172.428914 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -713.739257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.739257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.539257 (E_RNA) where: Base-Base interactions energy: -409.636 where: short stacking energy: -160.301 Base-Backbone interact. energy: 1.714 local terms energy: -172.617266 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -718.870846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.870846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.470846 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -162.827 Base-Backbone interact. energy: 1.360 local terms energy: -176.207971 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -691.722850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.722850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.922850 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -160.337 Base-Backbone interact. energy: 1.989 local terms energy: -166.779438 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -691.491459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.491459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.891459 (E_RNA) where: Base-Base interactions energy: -395.824 where: short stacking energy: -155.166 Base-Backbone interact. energy: 1.222 local terms energy: -167.289857 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -698.390287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.390287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.990287 (E_RNA) where: Base-Base interactions energy: -401.808 where: short stacking energy: -154.999 Base-Backbone interact. energy: 2.061 local terms energy: -167.243325 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -10.962 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -699.127267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.127267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.727267 (E_RNA) where: Base-Base interactions energy: -397.131 where: short stacking energy: -151.785 Base-Backbone interact. energy: 2.086 local terms energy: -172.681846 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -726.775520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.775520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.575520 (E_RNA) where: Base-Base interactions energy: -416.070 where: short stacking energy: -166.194 Base-Backbone interact. energy: 1.263 local terms energy: -178.768670 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -725.738950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.738950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.538950 (E_RNA) where: Base-Base interactions energy: -417.488 where: short stacking energy: -166.192 Base-Backbone interact. energy: 2.205 local terms energy: -177.256501 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: -133.200 (S_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: 100 Temperature: 1.000000 Total energy: -717.487787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.487787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.287787 (E_RNA) where: Base-Base interactions energy: -406.904 where: short stacking energy: -164.361 Base-Backbone interact. energy: 1.909 local terms energy: -179.292997 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -719.031754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.031754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831754 (E_RNA) where: Base-Base interactions energy: -411.406 where: short stacking energy: -162.009 Base-Backbone interact. energy: 2.157 local terms energy: -176.582701 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -709.752443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.752443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.552443 (E_RNA) where: Base-Base interactions energy: -404.273 where: short stacking energy: -158.685 Base-Backbone interact. energy: 1.138 local terms energy: -173.417233 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -10.693 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -713.439527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.439527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239527 (E_RNA) where: Base-Base interactions energy: -409.464 where: short stacking energy: -160.952 Base-Backbone interact. energy: 3.099 local terms energy: -173.874792 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: -133.200 (S_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: 100 Temperature: 1.200000 Total energy: -704.121949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.121949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.321949 (E_RNA) where: Base-Base interactions energy: -410.052 where: short stacking energy: -159.575 Base-Backbone interact. energy: 0.983 local terms energy: -167.252890 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -693.073581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.073581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.673581 (E_RNA) where: Base-Base interactions energy: -392.959 where: short stacking energy: -152.136 Base-Backbone interact. energy: 1.525 local terms energy: -170.239568 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -686.736491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.736491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.136491 (E_RNA) where: Base-Base interactions energy: -396.729 where: short stacking energy: -154.210 Base-Backbone interact. energy: 2.732 local terms energy: -163.139512 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -6.133 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -689.213899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.213899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.413899 (E_RNA) where: Base-Base interactions energy: -398.316 where: short stacking energy: -151.224 Base-Backbone interact. energy: 2.156 local terms energy: -165.253883 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -11.098 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -726.182941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.182941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.982941 (E_RNA) where: Base-Base interactions energy: -415.242 where: short stacking energy: -166.691 Base-Backbone interact. energy: 1.872 local terms energy: -179.613388 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: -133.200 (S_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: 101 Temperature: 0.950000 Total energy: -721.207541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.207541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.007541 (E_RNA) where: Base-Base interactions energy: -407.208 where: short stacking energy: -163.992 Base-Backbone interact. energy: 2.181 local terms energy: -182.981263 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -723.655946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.655946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.455946 (E_RNA) where: Base-Base interactions energy: -412.086 where: short stacking energy: -159.927 Base-Backbone interact. energy: 2.751 local terms energy: -181.120843 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -716.935872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.935872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.735872 (E_RNA) where: Base-Base interactions energy: -409.893 where: short stacking energy: -159.826 Base-Backbone interact. energy: 2.067 local terms energy: -175.909592 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -693.088691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.088691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.288691 (E_RNA) where: Base-Base interactions energy: -399.820 where: short stacking energy: -150.398 Base-Backbone interact. energy: 1.538 local terms energy: -167.006311 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -709.742599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.742599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.742599 (E_RNA) where: Base-Base interactions energy: -412.790 where: short stacking energy: -162.648 Base-Backbone interact. energy: 2.461 local terms energy: -173.413379 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -29.511 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: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -699.921170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.921170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.121170 (E_RNA) where: Base-Base interactions energy: -401.614 where: short stacking energy: -154.160 Base-Backbone interact. energy: 1.183 local terms energy: -171.690767 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: -127.800 (S_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: 101 Temperature: 1.250000 Total energy: -694.842488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.842488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.042488 (E_RNA) where: Base-Base interactions energy: -400.210 where: short stacking energy: -154.603 Base-Backbone interact. energy: 1.443 local terms energy: -168.275739 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -692.968819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.968819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.968819 (E_RNA) where: Base-Base interactions energy: -405.985 where: short stacking energy: -159.297 Base-Backbone interact. energy: 2.098 local terms energy: -163.081403 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -43.602 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -692.456497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.456497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.656497 (E_RNA) where: Base-Base interactions energy: -397.534 where: short stacking energy: -149.100 Base-Backbone interact. energy: 1.504 local terms energy: -168.626556 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -721.119898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.119898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.919898 (E_RNA) where: Base-Base interactions energy: -410.922 where: short stacking energy: -161.894 Base-Backbone interact. energy: 2.031 local terms energy: -179.029262 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: -133.200 (S_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: 102 Temperature: 0.950000 Total energy: -718.035166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.035166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.835166 (E_RNA) where: Base-Base interactions energy: -410.265 where: short stacking energy: -161.450 Base-Backbone interact. energy: 2.066 local terms energy: -176.636286 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -721.849248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.849248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.449248 (E_RNA) where: Base-Base interactions energy: -411.665 where: short stacking energy: -158.086 Base-Backbone interact. energy: 1.516 local terms energy: -180.300829 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -720.294436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.294436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.094436 (E_RNA) where: Base-Base interactions energy: -403.800 where: short stacking energy: -158.787 Base-Backbone interact. energy: 0.911 local terms energy: -184.205497 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -704.441319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.441319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.641319 (E_RNA) where: Base-Base interactions energy: -400.822 where: short stacking energy: -160.156 Base-Backbone interact. energy: 0.796 local terms energy: -176.614654 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -696.418617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.418617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.618617 (E_RNA) where: Base-Base interactions energy: -397.303 where: short stacking energy: -153.128 Base-Backbone interact. energy: 0.960 local terms energy: -172.276190 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -693.010688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.010688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.210688 (E_RNA) where: Base-Base interactions energy: -398.581 where: short stacking energy: -148.105 Base-Backbone interact. energy: 2.036 local terms energy: -168.665360 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -12.112 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: -127.800 (S_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: 102 Temperature: 1.250000 Total energy: -686.559332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.559332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.759332 (E_RNA) where: Base-Base interactions energy: -395.079 where: short stacking energy: -154.713 Base-Backbone interact. energy: 2.777 local terms energy: -166.457904 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -694.722885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.722885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.722885 (E_RNA) where: Base-Base interactions energy: -396.007 where: short stacking energy: -154.623 Base-Backbone interact. energy: 1.660 local terms energy: -174.375545 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -12.833 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -30.650 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: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -706.776892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.776892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.176892 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -160.356 Base-Backbone interact. energy: 1.885 local terms energy: -172.243879 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -727.584160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.584160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.384160 (E_RNA) where: Base-Base interactions energy: -414.211 where: short stacking energy: -164.696 Base-Backbone interact. energy: 1.826 local terms energy: -181.999561 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: -133.200 (S_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: 103 Temperature: 0.950000 Total energy: -721.214507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.214507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.014507 (E_RNA) where: Base-Base interactions energy: -411.828 where: short stacking energy: -162.254 Base-Backbone interact. energy: 2.110 local terms energy: -178.296578 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -711.339977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.339977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.139977 (E_RNA) where: Base-Base interactions energy: -404.669 where: short stacking energy: -153.868 Base-Backbone interact. energy: 2.060 local terms energy: -175.530661 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -705.593805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.593805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.193805 (E_RNA) where: Base-Base interactions energy: -401.592 where: short stacking energy: -157.807 Base-Backbone interact. energy: 3.401 local terms energy: -176.002715 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -713.984916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.984916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.984916 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -162.201 Base-Backbone interact. energy: 2.025 local terms energy: -171.607907 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -31.053 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: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -701.342331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.342331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.542331 (E_RNA) where: Base-Base interactions energy: -399.643 where: short stacking energy: -157.763 Base-Backbone interact. energy: 1.403 local terms energy: -175.302056 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -692.820871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.820871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.820871 (E_RNA) where: Base-Base interactions energy: -396.202 where: short stacking energy: -148.825 Base-Backbone interact. energy: 1.368 local terms energy: -171.986830 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -30.147 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: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -696.403785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.403785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.803785 (E_RNA) where: Base-Base interactions energy: -399.100 where: short stacking energy: -151.207 Base-Backbone interact. energy: 2.002 local terms energy: -169.705351 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: -129.600 (S_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: 103 Temperature: 1.300000 Total energy: -697.128409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.128409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128409 (E_RNA) where: Base-Base interactions energy: -403.341 where: short stacking energy: -154.001 Base-Backbone interact. energy: 1.729 local terms energy: -169.516615 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -10.868 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -43.713 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: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -684.997540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.997540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.397540 (E_RNA) where: Base-Base interactions energy: -399.183 where: short stacking energy: -151.991 Base-Backbone interact. energy: 2.005 local terms energy: -158.219879 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -724.740147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.740147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.540147 (E_RNA) where: Base-Base interactions energy: -406.615 where: short stacking energy: -158.605 Base-Backbone interact. energy: 0.149 local terms energy: -185.073977 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: -133.200 (S_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: 104 Temperature: 0.950000 Total energy: -723.317277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.317277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.117277 (E_RNA) where: Base-Base interactions energy: -412.218 where: short stacking energy: -164.164 Base-Backbone interact. energy: 2.238 local terms energy: -180.137567 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -720.590936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.590936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.390936 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.421 local terms energy: -175.440346 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -711.749046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.749046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.349046 (E_RNA) where: Base-Base interactions energy: -404.921 where: short stacking energy: -162.359 Base-Backbone interact. energy: 2.500 local terms energy: -177.928213 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -715.313343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.313343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.113343 (E_RNA) where: Base-Base interactions energy: -402.986 where: short stacking energy: -159.958 Base-Backbone interact. energy: 2.149 local terms energy: -181.275763 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -709.683835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.683835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.883835 (E_RNA) where: Base-Base interactions energy: -409.636 where: short stacking energy: -159.099 Base-Backbone interact. energy: 2.039 local terms energy: -174.287002 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -701.124116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.124116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.724116 (E_RNA) where: Base-Base interactions energy: -403.073 where: short stacking energy: -156.750 Base-Backbone interact. energy: 2.486 local terms energy: -169.136576 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -694.782567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.782567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.382567 (E_RNA) where: Base-Base interactions energy: -399.370 where: short stacking energy: -158.901 Base-Backbone interact. energy: 1.844 local terms energy: -165.856084 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -698.185259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.185259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.585259 (E_RNA) where: Base-Base interactions energy: -400.989 where: short stacking energy: -151.395 Base-Backbone interact. energy: 1.839 local terms energy: -169.435378 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: -129.600 (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: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -691.823902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.823902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.023902 (E_RNA) where: Base-Base interactions energy: -403.716 where: short stacking energy: -162.653 Base-Backbone interact. energy: 1.498 local terms energy: -161.805945 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -7.849 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -723.370503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.370503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.170503 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -166.577 Base-Backbone interact. energy: 1.783 local terms energy: -178.393253 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -725.424640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.424640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.224640 (E_RNA) where: Base-Base interactions energy: -415.267 where: short stacking energy: -165.832 Base-Backbone interact. energy: 1.981 local terms energy: -178.937797 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -11.861 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: -133.200 (S_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: 105 Temperature: 1.000000 Total energy: -720.807292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.807292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.607292 (E_RNA) where: Base-Base interactions energy: -418.320 where: short stacking energy: -157.031 Base-Backbone interact. energy: 2.122 local terms energy: -171.408830 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: -133.200 (S_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: -716.778509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.778509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.378510 (E_RNA) where: Base-Base interactions energy: -411.440 where: short stacking energy: -164.342 Base-Backbone interact. energy: 1.559 local terms energy: -175.497377 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -9.833 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -696.802252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.802252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.002252 (E_RNA) where: Base-Base interactions energy: -404.216 where: short stacking energy: -157.673 Base-Backbone interact. energy: 2.379 local terms energy: -167.165133 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -693.729273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.729273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.929273 (E_RNA) where: Base-Base interactions energy: -400.755 where: short stacking energy: -146.167 Base-Backbone interact. energy: 1.931 local terms energy: -167.105771 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -11.582 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -697.458325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.458325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.658325 (E_RNA) where: Base-Base interactions energy: -403.627 where: short stacking energy: -159.194 Base-Backbone interact. energy: 1.776 local terms energy: -167.807346 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -699.232881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.232881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.232881 (E_RNA) where: Base-Base interactions energy: -407.162 where: short stacking energy: -150.890 Base-Backbone interact. energy: 2.373 local terms energy: -168.443964 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -693.936484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.936484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.136484 (E_RNA) where: Base-Base interactions energy: -401.525 where: short stacking energy: -157.242 Base-Backbone interact. energy: 1.770 local terms energy: -166.381609 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -686.264859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.264859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.264859 (E_RNA) where: Base-Base interactions energy: -400.707 where: short stacking energy: -150.532 Base-Backbone interact. energy: 1.860 local terms energy: -161.417343 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -8.299 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -42.137 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: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -721.897284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.897284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.697284 (E_RNA) where: Base-Base interactions energy: -408.275 where: short stacking energy: -159.032 Base-Backbone interact. energy: 2.096 local terms energy: -182.518646 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: -133.200 (S_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: 106 Temperature: 0.950000 Total energy: -716.705370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.705370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.305370 (E_RNA) where: Base-Base interactions energy: -408.175 where: short stacking energy: -162.493 Base-Backbone interact. energy: 1.254 local terms energy: -178.385083 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -11.949 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: -131.400 (S_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: -718.125455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.125455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.925455 (E_RNA) where: Base-Base interactions energy: -408.874 where: short stacking energy: -164.154 Base-Backbone interact. energy: 1.932 local terms energy: -177.984054 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: -133.200 (S_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: 106 Temperature: 1.050000 Total energy: -719.400627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.400627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200627 (E_RNA) where: Base-Base interactions energy: -409.626 where: short stacking energy: -157.941 Base-Backbone interact. energy: 1.990 local terms energy: -178.565052 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -703.265710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.265710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.865710 (E_RNA) where: Base-Base interactions energy: -400.849 where: short stacking energy: -153.744 Base-Backbone interact. energy: 1.879 local terms energy: -172.895527 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -700.461929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.461929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.861929 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -160.233 Base-Backbone interact. energy: 1.981 local terms energy: -172.226859 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -11.157 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -698.292042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.292042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.292042 (E_RNA) where: Base-Base interactions energy: -397.761 where: short stacking energy: -152.833 Base-Backbone interact. energy: 1.993 local terms energy: -176.524093 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -31.765 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: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -701.347882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.347882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.547882 (E_RNA) where: Base-Base interactions energy: -403.505 where: short stacking energy: -153.542 Base-Backbone interact. energy: 1.384 local terms energy: -171.427445 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -9.875 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -705.534767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.534767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.334767 (E_RNA) where: Base-Base interactions energy: -402.670 where: short stacking energy: -156.364 Base-Backbone interact. energy: 3.199 local terms energy: -172.863812 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: -133.200 (S_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: 106 Temperature: 1.350000 Total energy: -693.123208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.123208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.123208 (E_RNA) where: Base-Base interactions energy: -396.035 where: short stacking energy: -152.685 Base-Backbone interact. energy: 1.318 local terms energy: -172.406652 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -725.696664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.696664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.496664 (E_RNA) where: Base-Base interactions energy: -414.710 where: short stacking energy: -168.081 Base-Backbone interact. energy: 2.939 local terms energy: -180.725556 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: -133.200 (S_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: -720.979031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.979031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.579031 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -162.607 Base-Backbone interact. energy: 1.917 local terms energy: -181.909528 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: -131.400 (S_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: 107 Temperature: 1.000000 Total energy: -717.053507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.053507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853507 (E_RNA) where: Base-Base interactions energy: -409.194 where: short stacking energy: -163.402 Base-Backbone interact. energy: 1.104 local terms energy: -175.763163 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: -133.200 (S_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: 107 Temperature: 1.050000 Total energy: -711.134116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.134116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.934116 (E_RNA) where: Base-Base interactions energy: -399.564 where: short stacking energy: -154.190 Base-Backbone interact. energy: 1.744 local terms energy: -180.114483 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -714.576116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.576116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.976116 (E_RNA) where: Base-Base interactions energy: -408.731 where: short stacking energy: -161.166 Base-Backbone interact. energy: 2.110 local terms energy: -178.354980 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -694.400231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.400231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.400231 (E_RNA) where: Base-Base interactions energy: -402.735 where: short stacking energy: -155.549 Base-Backbone interact. energy: 1.962 local terms energy: -167.627281 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -697.636875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.636875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.036875 (E_RNA) where: Base-Base interactions energy: -395.909 where: short stacking energy: -153.196 Base-Backbone interact. energy: 1.976 local terms energy: -174.103588 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -700.646967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.646967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.246967 (E_RNA) where: Base-Base interactions energy: -396.237 where: short stacking energy: -153.309 Base-Backbone interact. energy: 3.608 local terms energy: -176.617542 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -700.115069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.115069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.915069 (E_RNA) where: Base-Base interactions energy: -401.521 where: short stacking energy: -161.126 Base-Backbone interact. energy: 1.731 local terms energy: -167.125785 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: -133.200 (S_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: 107 Temperature: 1.350000 Total energy: -694.832896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.832896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.432896 (E_RNA) where: Base-Base interactions energy: -389.832 where: short stacking energy: -149.502 Base-Backbone interact. energy: 2.088 local terms energy: -175.688351 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -720.609858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.609858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.209858 (E_RNA) where: Base-Base interactions energy: -410.421 where: short stacking energy: -164.424 Base-Backbone interact. energy: 2.011 local terms energy: -180.799424 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -721.035392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.035392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.835392 (E_RNA) where: Base-Base interactions energy: -411.746 where: short stacking energy: -163.626 Base-Backbone interact. energy: 1.947 local terms energy: -178.036809 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -715.981076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.981076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.781076 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -162.795 Base-Backbone interact. energy: 2.268 local terms energy: -174.764224 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: -133.200 (S_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: 108 Temperature: 1.050000 Total energy: -725.689555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.689555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.489555 (E_RNA) where: Base-Base interactions energy: -413.658 where: short stacking energy: -163.853 Base-Backbone interact. energy: 2.013 local terms energy: -180.844579 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -695.965327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.965327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.165327 (E_RNA) where: Base-Base interactions energy: -402.033 where: short stacking energy: -153.819 Base-Backbone interact. energy: 3.056 local terms energy: -169.188851 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -701.427038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.427038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.827038 (E_RNA) where: Base-Base interactions energy: -402.006 where: short stacking energy: -148.530 Base-Backbone interact. energy: 1.847 local terms energy: -171.668288 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: -129.600 (S_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: 108 Temperature: 1.200000 Total energy: -707.513664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.513664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.713664 (E_RNA) where: Base-Base interactions energy: -406.374 where: short stacking energy: -161.354 Base-Backbone interact. energy: 2.117 local terms energy: -175.456579 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -11.293 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -702.015401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.015401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.615401 (E_RNA) where: Base-Base interactions energy: -408.854 where: short stacking energy: -156.645 Base-Backbone interact. energy: 2.326 local terms energy: -164.086722 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -9.491 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -694.893085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.893085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.093085 (E_RNA) where: Base-Base interactions energy: -401.947 where: short stacking energy: -155.900 Base-Backbone interact. energy: 1.153 local terms energy: -166.299820 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: -127.800 (S_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: 108 Temperature: 1.350000 Total energy: -696.426670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.426670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.226670 (E_RNA) where: Base-Base interactions energy: -402.568 where: short stacking energy: -147.026 Base-Backbone interact. energy: 1.862 local terms energy: -162.520219 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -10.854 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: -133.200 (S_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: -721.812850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.812850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.412850 (E_RNA) where: Base-Base interactions energy: -413.002 where: short stacking energy: -166.111 Base-Backbone interact. energy: 1.921 local terms energy: -179.331163 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -709.546904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.546904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.746904 (E_RNA) where: Base-Base interactions energy: -403.153 where: short stacking energy: -157.646 Base-Backbone interact. energy: 1.269 local terms energy: -179.863507 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -715.248607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.248607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.848607 (E_RNA) where: Base-Base interactions energy: -405.498 where: short stacking energy: -161.959 Base-Backbone interact. energy: 2.029 local terms energy: -180.380143 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -712.802399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.802399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.402399 (E_RNA) where: Base-Base interactions energy: -407.203 where: short stacking energy: -163.053 Base-Backbone interact. energy: 1.384 local terms energy: -175.583752 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -699.326840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.326840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.326840 (E_RNA) where: Base-Base interactions energy: -407.761 where: short stacking energy: -156.195 Base-Backbone interact. energy: 2.174 local terms energy: -167.740029 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -40.167 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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -702.049434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.049434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.649434 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -156.610 Base-Backbone interact. energy: 1.928 local terms energy: -169.649500 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: -131.400 (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: 109 Temperature: 1.200000 Total energy: -692.290566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.290566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.290566 (E_RNA) where: Base-Base interactions energy: -400.671 where: short stacking energy: -154.687 Base-Backbone interact. energy: 0.221 local terms energy: -165.840191 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -10.206 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -710.879580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.879580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.279580 (E_RNA) where: Base-Base interactions energy: -410.658 where: short stacking energy: -161.383 Base-Backbone interact. energy: 2.047 local terms energy: -172.668265 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: -129.600 (S_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: 109 Temperature: 1.300000 Total energy: -678.268599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.268599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.668599 (E_RNA) where: Base-Base interactions energy: -379.727 where: short stacking energy: -144.888 Base-Backbone interact. energy: 1.795 local terms energy: -170.736356 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -709.884839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.884839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.484839 (E_RNA) where: Base-Base interactions energy: -409.107 where: short stacking energy: -159.049 Base-Backbone interact. energy: 1.842 local terms energy: -171.219283 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: -131.400 (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: 110 Temperature: 0.900000 Total energy: -720.382637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.382637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.782637 (E_RNA) where: Base-Base interactions energy: -413.302 where: short stacking energy: -165.601 Base-Backbone interact. energy: 1.667 local terms energy: -179.148189 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: -129.600 (S_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: -711.788127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.788127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.988127 (E_RNA) where: Base-Base interactions energy: -410.700 where: short stacking energy: -162.719 Base-Backbone interact. energy: 1.784 local terms energy: -175.072416 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -725.724128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.724128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.524128 (E_RNA) where: Base-Base interactions energy: -416.284 where: short stacking energy: -163.805 Base-Backbone interact. energy: 2.008 local terms energy: -178.248521 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -706.687640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.687640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.487640 (E_RNA) where: Base-Base interactions energy: -400.519 where: short stacking energy: -156.240 Base-Backbone interact. energy: 2.197 local terms energy: -175.164906 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -709.348056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.348056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.948056 (E_RNA) where: Base-Base interactions energy: -405.016 where: short stacking energy: -161.720 Base-Backbone interact. energy: 1.915 local terms energy: -174.847089 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -706.180703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.180703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.380703 (E_RNA) where: Base-Base interactions energy: -408.399 where: short stacking energy: -158.770 Base-Backbone interact. energy: 1.932 local terms energy: -171.913356 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -706.769397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.769397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.569397 (E_RNA) where: Base-Base interactions energy: -405.085 where: short stacking energy: -157.312 Base-Backbone interact. energy: 1.999 local terms energy: -170.483636 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -706.141394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.141394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.941394 (E_RNA) where: Base-Base interactions energy: -401.754 where: short stacking energy: -158.400 Base-Backbone interact. energy: 3.673 local terms energy: -174.859999 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -707.867354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.867354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.467354 (E_RNA) where: Base-Base interactions energy: -401.977 where: short stacking energy: -155.954 Base-Backbone interact. energy: 1.932 local terms energy: -176.421654 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -671.523725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.523725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.523725 (E_RNA) where: Base-Base interactions energy: -387.154 where: short stacking energy: -146.045 Base-Backbone interact. energy: 2.097 local terms energy: -160.466226 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -8.434 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -37.374 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: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -721.839584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.839584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.639584 (E_RNA) where: Base-Base interactions energy: -413.426 where: short stacking energy: -166.019 Base-Backbone interact. energy: 2.126 local terms energy: -177.339978 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -721.966823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.966823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.766823 (E_RNA) where: Base-Base interactions energy: -409.177 where: short stacking energy: -162.736 Base-Backbone interact. energy: 2.097 local terms energy: -181.685907 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: -133.200 (S_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: -708.616699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.616699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.816699 (E_RNA) where: Base-Base interactions energy: -406.298 where: short stacking energy: -159.145 Base-Backbone interact. energy: 2.040 local terms energy: -176.558094 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: -127.800 (S_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: 111 Temperature: 1.050000 Total energy: -720.433247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.433247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.033247 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -164.571 Base-Backbone interact. energy: 2.034 local terms energy: -179.215023 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -716.530990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.530990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.330990 (E_RNA) where: Base-Base interactions energy: -403.063 where: short stacking energy: -161.042 Base-Backbone interact. energy: 2.032 local terms energy: -182.299870 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -707.825844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.825844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.425844 (E_RNA) where: Base-Base interactions energy: -406.586 where: short stacking energy: -153.506 Base-Backbone interact. energy: 2.051 local terms energy: -171.890571 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -699.282409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.282409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.882409 (E_RNA) where: Base-Base interactions energy: -400.536 where: short stacking energy: -161.696 Base-Backbone interact. energy: 1.527 local terms energy: -168.872502 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -709.008033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.008033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.808033 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -161.371 Base-Backbone interact. energy: 2.078 local terms energy: -175.031364 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -704.393242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.393242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.193242 (E_RNA) where: Base-Base interactions energy: -400.681 where: short stacking energy: -160.501 Base-Backbone interact. energy: 2.091 local terms energy: -172.603412 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -676.860102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.860102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.860102 (E_RNA) where: Base-Base interactions energy: -386.751 where: short stacking energy: -152.199 Base-Backbone interact. energy: 1.492 local terms energy: -165.600556 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -720.963186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.963186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.763186 (E_RNA) where: Base-Base interactions energy: -410.969 where: short stacking energy: -159.869 Base-Backbone interact. energy: 1.724 local terms energy: -178.518463 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: -133.200 (S_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: 112 Temperature: 0.950000 Total energy: -727.568351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.568351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.168351 (E_RNA) where: Base-Base interactions energy: -415.735 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.119 local terms energy: -180.314389 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -709.240398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.240398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.640398 (E_RNA) where: Base-Base interactions energy: -405.865 where: short stacking energy: -159.781 Base-Backbone interact. energy: 2.005 local terms energy: -175.780871 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -7.673 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -716.635616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.635616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.435616 (E_RNA) where: Base-Base interactions energy: -412.350 where: short stacking energy: -164.588 Base-Backbone interact. energy: 2.003 local terms energy: -173.088349 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -715.808584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.808584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.608584 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -158.660 Base-Backbone interact. energy: 1.337 local terms energy: -177.439003 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: -133.200 (S_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: 112 Temperature: 1.150000 Total energy: -713.737558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.737558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.537558 (E_RNA) where: Base-Base interactions energy: -404.428 where: short stacking energy: -159.484 Base-Backbone interact. energy: 2.645 local terms energy: -178.754471 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: -133.200 (S_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: 112 Temperature: 1.200000 Total energy: -700.712829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.712829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.712829 (E_RNA) where: Base-Base interactions energy: -403.097 where: short stacking energy: -160.078 Base-Backbone interact. energy: 2.043 local terms energy: -173.658825 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -698.460299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.460299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.860299 (E_RNA) where: Base-Base interactions energy: -398.449 where: short stacking energy: -158.974 Base-Backbone interact. energy: 1.935 local terms energy: -172.345994 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -10.731 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: -129.600 (S_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: 112 Temperature: 1.300000 Total energy: -690.970996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.970996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.570996 (E_RNA) where: Base-Base interactions energy: -389.270 where: short stacking energy: -152.194 Base-Backbone interact. energy: 1.467 local terms energy: -171.768546 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -691.399551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.399551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.999551 (E_RNA) where: Base-Base interactions energy: -394.826 where: short stacking energy: -146.089 Base-Backbone interact. energy: 0.958 local terms energy: -166.130860 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -724.055777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.055777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.855777 (E_RNA) where: Base-Base interactions energy: -414.293 where: short stacking energy: -165.245 Base-Backbone interact. energy: 2.030 local terms energy: -178.592278 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -720.682685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.682685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.282685 (E_RNA) where: Base-Base interactions energy: -412.494 where: short stacking energy: -165.091 Base-Backbone interact. energy: 1.914 local terms energy: -178.702506 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: -131.400 (S_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: 113 Temperature: 1.000000 Total energy: -719.502129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.502129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.302129 (E_RNA) where: Base-Base interactions energy: -413.331 where: short stacking energy: -165.816 Base-Backbone interact. energy: 2.768 local terms energy: -175.738955 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -714.950571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.950571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.750571 (E_RNA) where: Base-Base interactions energy: -417.692 where: short stacking energy: -157.679 Base-Backbone interact. energy: 1.954 local terms energy: -166.012857 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -9.607 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -702.382904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.382904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.582904 (E_RNA) where: Base-Base interactions energy: -401.613 where: short stacking energy: -152.234 Base-Backbone interact. energy: 1.170 local terms energy: -174.140161 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: -127.800 (S_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: 113 Temperature: 1.150000 Total energy: -708.565520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.565520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.365520 (E_RNA) where: Base-Base interactions energy: -403.705 where: short stacking energy: -156.880 Base-Backbone interact. energy: 1.729 local terms energy: -173.389223 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -707.899921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.899921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.099921 (E_RNA) where: Base-Base interactions energy: -408.472 where: short stacking energy: -161.315 Base-Backbone interact. energy: 2.154 local terms energy: -173.781718 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -695.998516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.998516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.998516 (E_RNA) where: Base-Base interactions energy: -399.892 where: short stacking energy: -160.568 Base-Backbone interact. energy: 1.099 local terms energy: -171.205561 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -31.664 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: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -697.084497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.084497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.284497 (E_RNA) where: Base-Base interactions energy: -399.925 where: short stacking energy: -159.039 Base-Backbone interact. energy: 0.564 local terms energy: -169.922875 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -8.586 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: -127.800 (S_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: 113 Temperature: 1.350000 Total energy: -676.202388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.202388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.402388 (E_RNA) where: Base-Base interactions energy: -380.375 where: short stacking energy: -148.868 Base-Backbone interact. energy: 2.019 local terms energy: -170.046252 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -722.990991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.990991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.790991 (E_RNA) where: Base-Base interactions energy: -409.089 where: short stacking energy: -162.383 Base-Backbone interact. energy: 1.607 local terms energy: -182.308484 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -719.195262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.195262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.995262 (E_RNA) where: Base-Base interactions energy: -412.396 where: short stacking energy: -165.009 Base-Backbone interact. energy: 1.559 local terms energy: -175.158439 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: -133.200 (S_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: 114 Temperature: 1.000000 Total energy: -723.041470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.041470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.841470 (E_RNA) where: Base-Base interactions energy: -413.001 where: short stacking energy: -166.368 Base-Backbone interact. energy: 3.297 local terms energy: -180.137818 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -717.169707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.169707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.769707 (E_RNA) where: Base-Base interactions energy: -411.467 where: short stacking energy: -164.265 Base-Backbone interact. energy: 2.220 local terms energy: -176.521833 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -716.631573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.631573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.431573 (E_RNA) where: Base-Base interactions energy: -408.624 where: short stacking energy: -159.159 Base-Backbone interact. energy: 1.968 local terms energy: -176.775734 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -701.499324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.499324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.099324 (E_RNA) where: Base-Base interactions energy: -403.743 where: short stacking energy: -157.609 Base-Backbone interact. energy: 1.829 local terms energy: -168.185487 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -704.742222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.742222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.342222 (E_RNA) where: Base-Base interactions energy: -402.040 where: short stacking energy: -159.573 Base-Backbone interact. energy: 2.065 local terms energy: -173.367928 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -703.903292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.903292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.303292 (E_RNA) where: Base-Base interactions energy: -404.189 where: short stacking energy: -155.094 Base-Backbone interact. energy: 1.789 local terms energy: -171.903117 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: -129.600 (S_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: 114 Temperature: 1.300000 Total energy: -691.945822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.945822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.945822 (E_RNA) where: Base-Base interactions energy: -397.682 where: short stacking energy: -153.739 Base-Backbone interact. energy: 1.455 local terms energy: -169.718937 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -689.779620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.779620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.779620 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -151.774 Base-Backbone interact. energy: 1.955 local terms energy: -168.886456 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -28.085 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: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -729.444482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.444482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.244482 (E_RNA) where: Base-Base interactions energy: -416.967 where: short stacking energy: -164.182 Base-Backbone interact. energy: 2.147 local terms energy: -181.423780 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: -133.200 (S_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: 115 Temperature: 0.950000 Total energy: -728.394010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.394010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.194010 (E_RNA) where: Base-Base interactions energy: -415.434 where: short stacking energy: -166.316 Base-Backbone interact. energy: 2.018 local terms energy: -181.778474 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -717.001319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.001319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.801319 (E_RNA) where: Base-Base interactions energy: -413.835 where: short stacking energy: -161.069 Base-Backbone interact. energy: 2.053 local terms energy: -172.019187 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -712.462193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.462193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.262193 (E_RNA) where: Base-Base interactions energy: -408.279 where: short stacking energy: -160.071 Base-Backbone interact. energy: 1.611 local terms energy: -172.594510 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -701.786426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.786426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.986426 (E_RNA) where: Base-Base interactions energy: -410.767 where: short stacking energy: -157.918 Base-Backbone interact. energy: 1.988 local terms energy: -165.207071 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -9.864 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -704.802327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.802327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.202327 (E_RNA) where: Base-Base interactions energy: -399.529 where: short stacking energy: -155.154 Base-Backbone interact. energy: 1.392 local terms energy: -177.065326 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -10.001 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: -129.600 (S_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: 115 Temperature: 1.200000 Total energy: -704.819219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.819219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.019219 (E_RNA) where: Base-Base interactions energy: -404.542 where: short stacking energy: -158.797 Base-Backbone interact. energy: 2.875 local terms energy: -175.351788 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: -127.800 (S_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: 115 Temperature: 1.250000 Total energy: -706.205170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.205170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.605170 (E_RNA) where: Base-Base interactions energy: -403.445 where: short stacking energy: -162.760 Base-Backbone interact. energy: 2.883 local terms energy: -176.043527 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -711.078967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.078967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.878967 (E_RNA) where: Base-Base interactions energy: -402.701 where: short stacking energy: -156.430 Base-Backbone interact. energy: 1.088 local terms energy: -176.265639 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: -133.200 (S_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: 115 Temperature: 1.350000 Total energy: -693.726947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.726947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.526947 (E_RNA) where: Base-Base interactions energy: -391.587 where: short stacking energy: -150.684 Base-Backbone interact. energy: 1.223 local terms energy: -170.162812 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: -133.200 (S_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: 116 Temperature: 0.900000 Total energy: -722.600617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.600617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.200617 (E_RNA) where: Base-Base interactions energy: -409.738 where: short stacking energy: -163.132 Base-Backbone interact. energy: 1.877 local terms energy: -183.339786 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -724.501978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.501978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.301978 (E_RNA) where: Base-Base interactions energy: -415.131 where: short stacking energy: -164.669 Base-Backbone interact. energy: 2.030 local terms energy: -178.201106 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -720.884657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.884657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.684657 (E_RNA) where: Base-Base interactions energy: -414.964 where: short stacking energy: -162.909 Base-Backbone interact. energy: 0.988 local terms energy: -173.709321 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -714.416605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.416605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.216605 (E_RNA) where: Base-Base interactions energy: -405.231 where: short stacking energy: -151.810 Base-Backbone interact. energy: 2.113 local terms energy: -178.098442 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -707.894590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.894590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.494590 (E_RNA) where: Base-Base interactions energy: -405.744 where: short stacking energy: -158.405 Base-Backbone interact. energy: 1.577 local terms energy: -172.327603 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -704.114957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.114957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.114957 (E_RNA) where: Base-Base interactions energy: -406.510 where: short stacking energy: -160.352 Base-Backbone interact. energy: 0.330 local terms energy: -171.935366 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -705.555922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.555922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.755922 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -159.049 Base-Backbone interact. energy: 1.887 local terms energy: -174.673950 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: -127.800 (S_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: 116 Temperature: 1.250000 Total energy: -700.670626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.670626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.270626 (E_RNA) where: Base-Base interactions energy: -398.222 where: short stacking energy: -159.884 Base-Backbone interact. energy: 3.246 local terms energy: -174.294156 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -681.842019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.842019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.442019 (E_RNA) where: Base-Base interactions energy: -389.430 where: short stacking energy: -151.815 Base-Backbone interact. energy: 4.360 local terms energy: -165.371347 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -690.963598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.963598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.363598 (E_RNA) where: Base-Base interactions energy: -393.221 where: short stacking energy: -152.165 Base-Backbone interact. energy: 1.431 local terms energy: -169.574042 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -721.728034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.728034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.528034 (E_RNA) where: Base-Base interactions energy: -410.765 where: short stacking energy: -163.142 Base-Backbone interact. energy: 1.983 local terms energy: -179.746167 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -723.856779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.856779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.456779 (E_RNA) where: Base-Base interactions energy: -411.375 where: short stacking energy: -166.713 Base-Backbone interact. energy: 2.010 local terms energy: -183.091075 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: -131.400 (S_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: -719.112571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.112571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.312571 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -161.415 Base-Backbone interact. energy: 0.987 local terms energy: -174.060444 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: -127.800 (S_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: 117 Temperature: 1.050000 Total energy: -718.517434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.517434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.317434 (E_RNA) where: Base-Base interactions energy: -411.625 where: short stacking energy: -162.806 Base-Backbone interact. energy: 2.629 local terms energy: -176.322173 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -705.226959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.226959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.226959 (E_RNA) where: Base-Base interactions energy: -405.068 where: short stacking energy: -156.111 Base-Backbone interact. energy: 1.705 local terms energy: -175.864177 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -703.662223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.662223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.062223 (E_RNA) where: Base-Base interactions energy: -400.662 where: short stacking energy: -157.637 Base-Backbone interact. energy: 2.575 local terms energy: -175.975449 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -693.808359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.808359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.008359 (E_RNA) where: Base-Base interactions energy: -399.462 where: short stacking energy: -156.647 Base-Backbone interact. energy: 1.623 local terms energy: -168.169798 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -9.304 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: -127.800 (S_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: 117 Temperature: 1.250000 Total energy: -703.438410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.438410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.638410 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -155.630 Base-Backbone interact. energy: 3.662 local terms energy: -180.629982 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -701.846204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.846204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846204 (E_RNA) where: Base-Base interactions energy: -402.746 where: short stacking energy: -159.284 Base-Backbone interact. energy: 2.091 local terms energy: -175.190977 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -10.820 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -697.136439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.136439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.336439 (E_RNA) where: Base-Base interactions energy: -403.502 where: short stacking energy: -160.657 Base-Backbone interact. energy: 1.979 local terms energy: -167.813557 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -727.108861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.108861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.908861 (E_RNA) where: Base-Base interactions energy: -415.908 where: short stacking energy: -165.032 Base-Backbone interact. energy: 1.066 local terms energy: -179.066377 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: -133.200 (S_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: 118 Temperature: 0.950000 Total energy: -723.078502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.078502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.878502 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -165.131 Base-Backbone interact. energy: 1.992 local terms energy: -179.819808 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: -133.200 (S_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: 118 Temperature: 1.000000 Total energy: -720.415063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.415063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.615063 (E_RNA) where: Base-Base interactions energy: -420.483 where: short stacking energy: -161.431 Base-Backbone interact. energy: 1.991 local terms energy: -174.122692 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: -127.800 (S_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: 118 Temperature: 1.050000 Total energy: -698.921031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.921031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.121031 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -159.684 Base-Backbone interact. energy: 1.422 local terms energy: -172.071246 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -708.805975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.805975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.205975 (E_RNA) where: Base-Base interactions energy: -405.000 where: short stacking energy: -161.610 Base-Backbone interact. energy: 1.661 local terms energy: -175.866675 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: -129.600 (S_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: 118 Temperature: 1.150000 Total energy: -700.335717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.335717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.535717 (E_RNA) where: Base-Base interactions energy: -399.973 where: short stacking energy: -153.706 Base-Backbone interact. energy: 1.602 local terms energy: -174.164558 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -712.703130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.703130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.503130 (E_RNA) where: Base-Base interactions energy: -404.505 where: short stacking energy: -159.112 Base-Backbone interact. energy: 2.298 local terms energy: -177.296144 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -10.692 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -695.409281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.409281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.609281 (E_RNA) where: Base-Base interactions energy: -396.491 where: short stacking energy: -152.433 Base-Backbone interact. energy: 0.526 local terms energy: -171.643495 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -697.010994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.010994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.210994 (E_RNA) where: Base-Base interactions energy: -396.938 where: short stacking energy: -154.127 Base-Backbone interact. energy: 0.468 local terms energy: -172.741226 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: -127.800 (S_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: 118 Temperature: 1.350000 Total energy: -688.703483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.703483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.903483 (E_RNA) where: Base-Base interactions energy: -397.060 where: short stacking energy: -149.868 Base-Backbone interact. energy: 0.703 local terms energy: -164.546093 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -11.368 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -724.199446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.199446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.999446 (E_RNA) where: Base-Base interactions energy: -415.403 where: short stacking energy: -164.899 Base-Backbone interact. energy: 1.666 local terms energy: -177.262544 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: -133.200 (S_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: 119 Temperature: 0.950000 Total energy: -713.958781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.958781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.358781 (E_RNA) where: Base-Base interactions energy: -411.241 where: short stacking energy: -157.917 Base-Backbone interact. energy: 3.527 local terms energy: -176.645389 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: -129.600 (S_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: 119 Temperature: 1.000000 Total energy: -719.517999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.517999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.317999 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -163.847 Base-Backbone interact. energy: 1.970 local terms energy: -178.411951 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -702.192887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.192887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.392887 (E_RNA) where: Base-Base interactions energy: -407.362 where: short stacking energy: -160.754 Base-Backbone interact. energy: 1.654 local terms energy: -168.685339 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -709.233847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.233847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.433847 (E_RNA) where: Base-Base interactions energy: -407.563 where: short stacking energy: -149.059 Base-Backbone interact. energy: 1.113 local terms energy: -174.984825 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -710.484682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.484682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.284682 (E_RNA) where: Base-Base interactions energy: -404.578 where: short stacking energy: -156.597 Base-Backbone interact. energy: 1.857 local terms energy: -174.563684 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -9.174 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -691.383732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.383732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.783732 (E_RNA) where: Base-Base interactions energy: -396.036 where: short stacking energy: -151.216 Base-Backbone interact. energy: 2.129 local terms energy: -167.876729 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -688.949494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.949494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.149494 (E_RNA) where: Base-Base interactions energy: -397.041 where: short stacking energy: -149.176 Base-Backbone interact. energy: 2.026 local terms energy: -166.133806 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -12.291 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -694.273587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.273587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.273587 (E_RNA) where: Base-Base interactions energy: -398.318 where: short stacking energy: -149.845 Base-Backbone interact. energy: 1.886 local terms energy: -171.841952 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -691.593942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.593942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.793942 (E_RNA) where: Base-Base interactions energy: -399.490 where: short stacking energy: -159.001 Base-Backbone interact. energy: 1.423 local terms energy: -165.726801 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -726.764854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.764854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.564854 (E_RNA) where: Base-Base interactions energy: -412.693 where: short stacking energy: -162.164 Base-Backbone interact. energy: 2.764 local terms energy: -183.636329 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: -133.200 (S_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: 120 Temperature: 0.950000 Total energy: -717.403279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.403279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.203279 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -160.984 Base-Backbone interact. energy: 2.010 local terms energy: -177.699941 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: -133.200 (S_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: 120 Temperature: 1.000000 Total energy: -720.074674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.074674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.874674 (E_RNA) where: Base-Base interactions energy: -409.596 where: short stacking energy: -161.258 Base-Backbone interact. energy: 2.128 local terms energy: -179.406601 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -701.696868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.696868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.896868 (E_RNA) where: Base-Base interactions energy: -400.058 where: short stacking energy: -155.816 Base-Backbone interact. energy: 1.863 local terms energy: -175.702172 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -701.426907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.426907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.626907 (E_RNA) where: Base-Base interactions energy: -402.256 where: short stacking energy: -157.902 Base-Backbone interact. energy: 1.973 local terms energy: -173.343493 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: -127.800 (S_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: 120 Temperature: 1.150000 Total energy: -713.766220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.766220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.566220 (E_RNA) where: Base-Base interactions energy: -409.135 where: short stacking energy: -162.463 Base-Backbone interact. energy: 1.506 local terms energy: -172.937226 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -11.302 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -706.594491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.594491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.794491 (E_RNA) where: Base-Base interactions energy: -405.278 where: short stacking energy: -160.580 Base-Backbone interact. energy: 1.730 local terms energy: -175.246447 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -699.921926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.921926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.721926 (E_RNA) where: Base-Base interactions energy: -397.760 where: short stacking energy: -155.833 Base-Backbone interact. energy: 1.230 local terms energy: -170.191981 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -11.913 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: -133.200 (S_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: 120 Temperature: 1.300000 Total energy: -691.189870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.189870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.789870 (E_RNA) where: Base-Base interactions energy: -395.072 where: short stacking energy: -149.661 Base-Backbone interact. energy: 1.996 local terms energy: -166.714043 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -7.010 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -692.594634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.594634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.594634 (E_RNA) where: Base-Base interactions energy: -397.698 where: short stacking energy: -154.307 Base-Backbone interact. energy: 2.434 local terms energy: -171.329949 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -723.121720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.121720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.921720 (E_RNA) where: Base-Base interactions energy: -415.060 where: short stacking energy: -164.777 Base-Backbone interact. energy: 2.313 local terms energy: -177.174617 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: -133.200 (S_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: 121 Temperature: 0.950000 Total energy: -728.218132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.218132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.018132 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -167.711 Base-Backbone interact. energy: 1.948 local terms energy: -180.751413 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: -133.200 (S_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: 121 Temperature: 1.000000 Total energy: -720.555837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.555837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.355837 (E_RNA) where: Base-Base interactions energy: -413.741 where: short stacking energy: -160.762 Base-Backbone interact. energy: 1.540 local terms energy: -175.154452 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -709.726498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.726498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.326498 (E_RNA) where: Base-Base interactions energy: -406.656 where: short stacking energy: -162.192 Base-Backbone interact. energy: 2.016 local terms energy: -173.687207 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -707.451704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.451704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.251704 (E_RNA) where: Base-Base interactions energy: -404.062 where: short stacking energy: -159.234 Base-Backbone interact. energy: 2.056 local terms energy: -172.244983 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -10.814 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -714.006563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.006563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.806563 (E_RNA) where: Base-Base interactions energy: -406.318 where: short stacking energy: -163.263 Base-Backbone interact. energy: 2.077 local terms energy: -176.565426 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: -133.200 (S_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: 121 Temperature: 1.200000 Total energy: -702.978604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.978604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.778604 (E_RNA) where: Base-Base interactions energy: -400.487 where: short stacking energy: -158.706 Base-Backbone interact. energy: 2.984 local terms energy: -172.275088 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: -133.200 (S_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: 121 Temperature: 1.250000 Total energy: -707.717264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.717264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.517264 (E_RNA) where: Base-Base interactions energy: -400.595 where: short stacking energy: -156.303 Base-Backbone interact. energy: 2.068 local terms energy: -175.989670 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -703.776866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.776866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.576866 (E_RNA) where: Base-Base interactions energy: -400.982 where: short stacking energy: -158.416 Base-Backbone interact. energy: 2.063 local terms energy: -171.657471 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -10.481 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -701.087161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.087161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.287161 (E_RNA) where: Base-Base interactions energy: -405.018 where: short stacking energy: -158.393 Base-Backbone interact. energy: 2.871 local terms energy: -171.140017 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -731.689579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.689579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.289579 (E_RNA) where: Base-Base interactions energy: -420.480 where: short stacking energy: -165.841 Base-Backbone interact. energy: 0.662 local terms energy: -180.471404 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -724.645309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.645309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.445309 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -164.673 Base-Backbone interact. energy: 1.515 local terms energy: -178.583719 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -703.378172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.378172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.978172 (E_RNA) where: Base-Base interactions energy: -399.392 where: short stacking energy: -156.479 Base-Backbone interact. energy: 4.142 local terms energy: -176.728854 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -711.977768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.977768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.177768 (E_RNA) where: Base-Base interactions energy: -410.215 where: short stacking energy: -161.190 Base-Backbone interact. energy: 2.042 local terms energy: -176.004445 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -699.289740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.289740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.089740 (E_RNA) where: Base-Base interactions energy: -395.617 where: short stacking energy: -154.539 Base-Backbone interact. energy: 2.085 local terms energy: -172.557522 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -707.226923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.226923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.826923 (E_RNA) where: Base-Base interactions energy: -402.880 where: short stacking energy: -153.384 Base-Backbone interact. energy: 1.852 local terms energy: -174.799154 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -9.847 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -697.639455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.639455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.839455 (E_RNA) where: Base-Base interactions energy: -399.277 where: short stacking energy: -157.088 Base-Backbone interact. energy: 1.228 local terms energy: -171.790770 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: -127.800 (S_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: 122 Temperature: 1.250000 Total energy: -705.839292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.839292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.439292 (E_RNA) where: Base-Base interactions energy: -401.011 where: short stacking energy: -155.509 Base-Backbone interact. energy: 2.966 local terms energy: -176.394539 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -9.356 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -703.148823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.148823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.548823 (E_RNA) where: Base-Base interactions energy: -400.174 where: short stacking energy: -156.404 Base-Backbone interact. energy: 2.068 local terms energy: -175.442971 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -703.483918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.483918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.083918 (E_RNA) where: Base-Base interactions energy: -401.411 where: short stacking energy: -154.472 Base-Backbone interact. energy: 2.050 local terms energy: -172.723238 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -11.886 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: -131.400 (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: 123 Temperature: 0.900000 Total energy: -730.981641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.981641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.581641 (E_RNA) where: Base-Base interactions energy: -423.477 where: short stacking energy: -165.049 Base-Backbone interact. energy: 2.050 local terms energy: -178.154404 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -714.930785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.930785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.530785 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -165.662 Base-Backbone interact. energy: 1.768 local terms energy: -175.085935 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -723.780413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.780413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.580413 (E_RNA) where: Base-Base interactions energy: -414.180 where: short stacking energy: -167.576 Base-Backbone interact. energy: 2.071 local terms energy: -178.471950 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -712.215453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.215453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.615453 (E_RNA) where: Base-Base interactions energy: -405.939 where: short stacking energy: -160.011 Base-Backbone interact. energy: 1.896 local terms energy: -178.572834 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -11.418 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -711.760031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.760031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.560031 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -159.971 Base-Backbone interact. energy: 1.883 local terms energy: -174.238153 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -9.080 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: -133.200 (S_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: 123 Temperature: 1.150000 Total energy: -700.956624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.956624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.956624 (E_RNA) where: Base-Base interactions energy: -402.592 where: short stacking energy: -156.888 Base-Backbone interact. energy: 1.669 local terms energy: -174.033560 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -29.972 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: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -698.027935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.027935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.227935 (E_RNA) where: Base-Base interactions energy: -400.177 where: short stacking energy: -156.197 Base-Backbone interact. energy: 1.543 local terms energy: -171.593853 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -11.834 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: -127.800 (S_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: 123 Temperature: 1.250000 Total energy: -693.939134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.939134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.339134 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -157.888 Base-Backbone interact. energy: 2.506 local terms energy: -169.117994 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -7.332 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: -129.600 (S_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: 123 Temperature: 1.300000 Total energy: -693.093700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.093700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.493700 (E_RNA) where: Base-Base interactions energy: -397.614 where: short stacking energy: -150.885 Base-Backbone interact. energy: 1.964 local terms energy: -167.843560 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -695.878801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.878801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.678801 (E_RNA) where: Base-Base interactions energy: -395.423 where: short stacking energy: -153.915 Base-Backbone interact. energy: 2.118 local terms energy: -169.373473 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -10.207 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: -133.200 (S_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: 124 Temperature: 0.900000 Total energy: -726.369832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.369832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.169832 (E_RNA) where: Base-Base interactions energy: -416.196 where: short stacking energy: -165.438 Base-Backbone interact. energy: 0.452 local terms energy: -177.425749 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -10.658 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: -133.200 (S_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: 124 Temperature: 0.950000 Total energy: -716.338732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.338732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.138732 (E_RNA) where: Base-Base interactions energy: -405.789 where: short stacking energy: -161.909 Base-Backbone interact. energy: 1.905 local terms energy: -179.253872 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -721.479457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.479457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.279457 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -166.467 Base-Backbone interact. energy: 2.003 local terms energy: -176.134383 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: -133.200 (S_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: 124 Temperature: 1.050000 Total energy: -720.609164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.609164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.409164 (E_RNA) where: Base-Base interactions energy: -417.363 where: short stacking energy: -161.440 Base-Backbone interact. energy: 3.078 local terms energy: -173.124227 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: -133.200 (S_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: 124 Temperature: 1.100000 Total energy: -706.724530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.724530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.324530 (E_RNA) where: Base-Base interactions energy: -405.089 where: short stacking energy: -162.420 Base-Backbone interact. energy: 3.261 local terms energy: -173.495945 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -713.351807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.351807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.951807 (E_RNA) where: Base-Base interactions energy: -406.366 where: short stacking energy: -158.192 Base-Backbone interact. energy: 1.994 local terms energy: -177.579653 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -10.314 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -700.385002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.385002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.585002 (E_RNA) where: Base-Base interactions energy: -404.861 where: short stacking energy: -156.733 Base-Backbone interact. energy: 1.668 local terms energy: -169.391919 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -10.228 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -698.307390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.307390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.507390 (E_RNA) where: Base-Base interactions energy: -391.198 where: short stacking energy: -151.668 Base-Backbone interact. energy: 0.588 local terms energy: -179.898180 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -695.114192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.114192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.314192 (E_RNA) where: Base-Base interactions energy: -399.591 where: short stacking energy: -160.589 Base-Backbone interact. energy: 2.192 local terms energy: -169.915273 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -11.802 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: -127.800 (S_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: 124 Temperature: 1.350000 Total energy: -688.441990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.441990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.841990 (E_RNA) where: Base-Base interactions energy: -388.082 where: short stacking energy: -151.471 Base-Backbone interact. energy: 1.348 local terms energy: -172.108573 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -724.780269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.780269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.580269 (E_RNA) where: Base-Base interactions energy: -408.240 where: short stacking energy: -161.095 Base-Backbone interact. energy: -1.058 local terms energy: -182.282007 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -720.533618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.533618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.333618 (E_RNA) where: Base-Base interactions energy: -412.322 where: short stacking energy: -163.647 Base-Backbone interact. energy: 1.738 local terms energy: -176.748959 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -10.602 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -718.244682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.244682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.044682 (E_RNA) where: Base-Base interactions energy: -410.017 where: short stacking energy: -162.313 Base-Backbone interact. energy: 1.668 local terms energy: -176.695567 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: -133.200 (S_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: 125 Temperature: 1.050000 Total energy: -720.242076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.242076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.042076 (E_RNA) where: Base-Base interactions energy: -412.941 where: short stacking energy: -162.976 Base-Backbone interact. energy: 2.130 local terms energy: -176.231602 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: -133.200 (S_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: 125 Temperature: 1.100000 Total energy: -703.567279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.567279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.767279 (E_RNA) where: Base-Base interactions energy: -405.442 where: short stacking energy: -156.591 Base-Backbone interact. energy: 1.969 local terms energy: -172.295167 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -702.913704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.913704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.113704 (E_RNA) where: Base-Base interactions energy: -403.864 where: short stacking energy: -160.508 Base-Backbone interact. energy: 1.737 local terms energy: -172.986810 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -713.942305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.942305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.742305 (E_RNA) where: Base-Base interactions energy: -405.956 where: short stacking energy: -162.128 Base-Backbone interact. energy: 1.832 local terms energy: -176.618820 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -690.473411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.473411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.273411 (E_RNA) where: Base-Base interactions energy: -399.175 where: short stacking energy: -149.797 Base-Backbone interact. energy: 2.740 local terms energy: -169.838528 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -689.331165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.331165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.331165 (E_RNA) where: Base-Base interactions energy: -408.115 where: short stacking energy: -153.783 Base-Backbone interact. energy: 3.003 local terms energy: -158.219303 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -6.937 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -28.717 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: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -689.690454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.690454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.890454 (E_RNA) where: Base-Base interactions energy: -391.015 where: short stacking energy: -149.804 Base-Backbone interact. energy: 1.924 local terms energy: -172.800017 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -720.772163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.772163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.572163 (E_RNA) where: Base-Base interactions energy: -409.341 where: short stacking energy: -163.801 Base-Backbone interact. energy: 1.380 local terms energy: -179.611350 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: -133.200 (S_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: 126 Temperature: 0.950000 Total energy: -723.345331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.345331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.945331 (E_RNA) where: Base-Base interactions energy: -412.482 where: short stacking energy: -163.920 Base-Backbone interact. energy: 2.069 local terms energy: -181.532560 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -727.874976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.874976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.674976 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -164.156 Base-Backbone interact. energy: 2.141 local terms energy: -177.128589 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -711.479558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.479558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.279558 (E_RNA) where: Base-Base interactions energy: -408.085 where: short stacking energy: -162.470 Base-Backbone interact. energy: 2.088 local terms energy: -172.282469 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -712.090937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.090937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.890937 (E_RNA) where: Base-Base interactions energy: -405.033 where: short stacking energy: -159.373 Base-Backbone interact. energy: 2.281 local terms energy: -176.138470 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: -133.200 (S_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: 126 Temperature: 1.150000 Total energy: -699.742529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.742529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.942529 (E_RNA) where: Base-Base interactions energy: -400.324 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.519 local terms energy: -171.098977 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -703.059460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.059460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.059460 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -160.177 Base-Backbone interact. energy: 2.487 local terms energy: -165.837531 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -7.058 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -28.532 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: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -701.628212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.628212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.428212 (E_RNA) where: Base-Base interactions energy: -395.562 where: short stacking energy: -153.256 Base-Backbone interact. energy: 1.276 local terms energy: -174.142148 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -11.207 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: -133.200 (S_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: 126 Temperature: 1.300000 Total energy: -700.048422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.048422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.648422 (E_RNA) where: Base-Base interactions energy: -399.046 where: short stacking energy: -157.675 Base-Backbone interact. energy: 2.202 local terms energy: -171.804762 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -685.135936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.135936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.335936 (E_RNA) where: Base-Base interactions energy: -385.734 where: short stacking energy: -147.806 Base-Backbone interact. energy: 1.546 local terms energy: -173.148221 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -724.518952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.518952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.318952 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -164.709 Base-Backbone interact. energy: 1.212 local terms energy: -176.803817 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -730.868012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.868012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.668012 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -167.621 Base-Backbone interact. energy: 2.449 local terms energy: -180.962055 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: -133.200 (S_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: 127 Temperature: 1.000000 Total energy: -716.410235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.410235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.610235 (E_RNA) where: Base-Base interactions energy: -419.328 where: short stacking energy: -156.140 Base-Backbone interact. energy: 1.567 local terms energy: -170.849168 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -723.540374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.540374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.340374 (E_RNA) where: Base-Base interactions energy: -416.955 where: short stacking energy: -163.231 Base-Backbone interact. energy: 3.290 local terms energy: -176.676276 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -713.104332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.104332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.904332 (E_RNA) where: Base-Base interactions energy: -406.281 where: short stacking energy: -160.689 Base-Backbone interact. energy: 1.144 local terms energy: -174.767576 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: -133.200 (S_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: 127 Temperature: 1.150000 Total energy: -693.804203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.804203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.404203 (E_RNA) where: Base-Base interactions energy: -393.866 where: short stacking energy: -156.184 Base-Backbone interact. energy: 1.805 local terms energy: -170.342986 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -704.402384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.402384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.602384 (E_RNA) where: Base-Base interactions energy: -403.166 where: short stacking energy: -155.229 Base-Backbone interact. energy: 1.903 local terms energy: -175.338871 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -694.437119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.437119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.237119 (E_RNA) where: Base-Base interactions energy: -393.218 where: short stacking energy: -150.603 Base-Backbone interact. energy: 2.749 local terms energy: -170.768479 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -693.624746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.624746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.624746 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -153.884 Base-Backbone interact. energy: 1.718 local terms energy: -164.777498 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -6.436 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -24.426 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: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -704.163073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.163073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.963073 (E_RNA) where: Base-Base interactions energy: -400.816 where: short stacking energy: -158.581 Base-Backbone interact. energy: 2.079 local terms energy: -172.226407 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -724.917150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.917150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.717150 (E_RNA) where: Base-Base interactions energy: -413.578 where: short stacking energy: -164.780 Base-Backbone interact. energy: 2.081 local terms energy: -180.220111 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -728.409758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.409758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.209758 (E_RNA) where: Base-Base interactions energy: -417.715 where: short stacking energy: -164.017 Base-Backbone interact. energy: 1.722 local terms energy: -179.216539 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: -133.200 (S_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: 128 Temperature: 1.000000 Total energy: -720.576494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.576494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.776494 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -161.787 Base-Backbone interact. energy: 1.501 local terms energy: -177.726913 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -11.135 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -714.429075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.429075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.229075 (E_RNA) where: Base-Base interactions energy: -407.064 where: short stacking energy: -156.094 Base-Backbone interact. energy: 2.075 local terms energy: -176.239946 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -718.301260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.301260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.101260 (E_RNA) where: Base-Base interactions energy: -410.171 where: short stacking energy: -162.087 Base-Backbone interact. energy: 2.140 local terms energy: -177.071062 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: -133.200 (S_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: 128 Temperature: 1.150000 Total energy: -704.868107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.868107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.668107 (E_RNA) where: Base-Base interactions energy: -401.913 where: short stacking energy: -153.090 Base-Backbone interact. energy: 2.626 local terms energy: -172.380770 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -698.280193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.280193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.880193 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -154.878 Base-Backbone interact. energy: 1.608 local terms energy: -169.274278 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -9.029 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: -131.400 (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: 128 Temperature: 1.250000 Total energy: -708.858921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.858921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.658921 (E_RNA) where: Base-Base interactions energy: -400.956 where: short stacking energy: -151.088 Base-Backbone interact. energy: 1.745 local terms energy: -176.447437 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: -133.200 (S_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: 128 Temperature: 1.300000 Total energy: -709.487922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.487922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.087922 (E_RNA) where: Base-Base interactions energy: -414.723 where: short stacking energy: -164.527 Base-Backbone interact. energy: 1.964 local terms energy: -165.328797 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -10.834 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -691.392525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.392525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.992525 (E_RNA) where: Base-Base interactions energy: -391.725 where: short stacking energy: -150.755 Base-Backbone interact. energy: 2.146 local terms energy: -170.413737 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -727.491442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.491442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291442 (E_RNA) where: Base-Base interactions energy: -417.540 where: short stacking energy: -165.575 Base-Backbone interact. energy: 1.164 local terms energy: -177.916083 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -726.406630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.406630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.006630 (E_RNA) where: Base-Base interactions energy: -411.451 where: short stacking energy: -163.178 Base-Backbone interact. energy: 1.499 local terms energy: -185.054644 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: -131.400 (S_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: 129 Temperature: 1.000000 Total energy: -709.986056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.986056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.986056 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -157.406 Base-Backbone interact. energy: 2.003 local terms energy: -171.531558 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -11.312 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -29.461 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: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -715.778126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.778126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.378126 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -162.111 Base-Backbone interact. energy: 1.989 local terms energy: -172.491439 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -714.774897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.774897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.574897 (E_RNA) where: Base-Base interactions energy: -405.065 where: short stacking energy: -159.841 Base-Backbone interact. energy: 1.820 local terms energy: -178.329728 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -699.632586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.632586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.232586 (E_RNA) where: Base-Base interactions energy: -402.125 where: short stacking energy: -161.935 Base-Backbone interact. energy: 2.140 local terms energy: -168.247902 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -696.848122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.848122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.648122 (E_RNA) where: Base-Base interactions energy: -398.652 where: short stacking energy: -154.299 Base-Backbone interact. energy: 2.061 local terms energy: -167.057624 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: -133.200 (S_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: 129 Temperature: 1.250000 Total energy: -710.279190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.279190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.079190 (E_RNA) where: Base-Base interactions energy: -406.621 where: short stacking energy: -160.634 Base-Backbone interact. energy: 2.040 local terms energy: -172.497494 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -9.722 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: -133.200 (S_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: 129 Temperature: 1.300000 Total energy: -698.511252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.511252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.311252 (E_RNA) where: Base-Base interactions energy: -399.355 where: short stacking energy: -162.137 Base-Backbone interact. energy: 2.114 local terms energy: -168.069572 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -706.529524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.529524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.329524 (E_RNA) where: Base-Base interactions energy: -405.541 where: short stacking energy: -159.274 Base-Backbone interact. energy: 1.458 local terms energy: -169.246540 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: -133.200 (S_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: 130 Temperature: 0.900000 Total energy: -735.476772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.476772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.276772 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -166.029 Base-Backbone interact. energy: 1.311 local terms energy: -183.066858 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -722.771189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.771189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.571189 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -163.465 Base-Backbone interact. energy: 2.002 local terms energy: -178.768816 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -714.771766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.771766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.371766 (E_RNA) where: Base-Base interactions energy: -409.856 where: short stacking energy: -157.951 Base-Backbone interact. energy: 1.051 local terms energy: -174.566830 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -703.001585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.001585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.401585 (E_RNA) where: Base-Base interactions energy: -399.568 where: short stacking energy: -155.827 Base-Backbone interact. energy: 1.179 local terms energy: -175.012876 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -712.070129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.070129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.870129 (E_RNA) where: Base-Base interactions energy: -404.320 where: short stacking energy: -157.931 Base-Backbone interact. energy: 2.015 local terms energy: -176.565873 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -714.451324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.451324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.051324 (E_RNA) where: Base-Base interactions energy: -409.397 where: short stacking energy: -161.277 Base-Backbone interact. energy: 1.167 local terms energy: -174.821958 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -702.315392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.315392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.315392 (E_RNA) where: Base-Base interactions energy: -407.870 where: short stacking energy: -158.023 Base-Backbone interact. energy: 2.022 local terms energy: -170.466931 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -697.061547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.061547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.261547 (E_RNA) where: Base-Base interactions energy: -401.336 where: short stacking energy: -154.682 Base-Backbone interact. energy: 1.445 local terms energy: -169.371052 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -10.918 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -703.755700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.755700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.555700 (E_RNA) where: Base-Base interactions energy: -397.680 where: short stacking energy: -154.343 Base-Backbone interact. energy: 1.312 local terms energy: -174.187567 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -698.096173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.096173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.096173 (E_RNA) where: Base-Base interactions energy: -406.432 where: short stacking energy: -159.919 Base-Backbone interact. energy: 3.377 local terms energy: -169.040762 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -27.383 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -723.210801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.210801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.010801 (E_RNA) where: Base-Base interactions energy: -417.139 where: short stacking energy: -164.935 Base-Backbone interact. energy: 2.111 local terms energy: -174.982197 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: -133.200 (S_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: 131 Temperature: 0.950000 Total energy: -717.251735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.251735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.051735 (E_RNA) where: Base-Base interactions energy: -407.319 where: short stacking energy: -162.495 Base-Backbone interact. energy: 2.013 local terms energy: -178.745938 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -9.949 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -719.588785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.588785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.388785 (E_RNA) where: Base-Base interactions energy: -410.564 where: short stacking energy: -161.559 Base-Backbone interact. energy: 2.074 local terms energy: -177.898847 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: -133.200 (S_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: 131 Temperature: 1.050000 Total energy: -718.689715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.689715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.489715 (E_RNA) where: Base-Base interactions energy: -410.506 where: short stacking energy: -163.244 Base-Backbone interact. energy: 1.883 local terms energy: -176.866654 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: -133.200 (S_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: 131 Temperature: 1.100000 Total energy: -710.040388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.040388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.840388 (E_RNA) where: Base-Base interactions energy: -403.246 where: short stacking energy: -164.640 Base-Backbone interact. energy: 1.696 local terms energy: -175.290298 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: -133.200 (S_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: 131 Temperature: 1.150000 Total energy: -686.113949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.113949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.313949 (E_RNA) where: Base-Base interactions energy: -395.042 where: short stacking energy: -150.250 Base-Backbone interact. energy: 0.085 local terms energy: -163.357251 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -696.668551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.668551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.868551 (E_RNA) where: Base-Base interactions energy: -397.400 where: short stacking energy: -153.049 Base-Backbone interact. energy: 1.921 local terms energy: -173.389626 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: -127.800 (S_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: 131 Temperature: 1.250000 Total energy: -693.237842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.237842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.837842 (E_RNA) where: Base-Base interactions energy: -394.607 where: short stacking energy: -148.491 Base-Backbone interact. energy: 2.177 local terms energy: -169.407809 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -703.886975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.886975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.486975 (E_RNA) where: Base-Base interactions energy: -402.524 where: short stacking energy: -156.861 Base-Backbone interact. energy: 1.952 local terms energy: -171.915226 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -680.672434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.672434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.472434 (E_RNA) where: Base-Base interactions energy: -384.494 where: short stacking energy: -142.412 Base-Backbone interact. energy: 3.516 local terms energy: -166.494214 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: -133.200 (S_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: 132 Temperature: 0.900000 Total energy: -722.645327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.645327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.445327 (E_RNA) where: Base-Base interactions energy: -410.574 where: short stacking energy: -160.683 Base-Backbone interact. energy: 1.897 local terms energy: -180.768237 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -727.961743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.961743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.761743 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -164.982 Base-Backbone interact. energy: 2.573 local terms energy: -179.950234 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -715.569906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.569906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.969906 (E_RNA) where: Base-Base interactions energy: -411.514 where: short stacking energy: -164.578 Base-Backbone interact. energy: 1.898 local terms energy: -176.353345 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -723.020604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.020604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.820604 (E_RNA) where: Base-Base interactions energy: -411.285 where: short stacking energy: -163.604 Base-Backbone interact. energy: 1.538 local terms energy: -180.074289 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: -133.200 (S_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: 132 Temperature: 1.100000 Total energy: -698.448586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.448586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648586 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -160.268 Base-Backbone interact. energy: 1.908 local terms energy: -168.781546 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -12.161 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: -127.800 (S_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: 132 Temperature: 1.150000 Total energy: -700.579461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.579461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.779461 (E_RNA) where: Base-Base interactions energy: -403.725 where: short stacking energy: -155.673 Base-Backbone interact. energy: 1.272 local terms energy: -170.326475 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -11.273 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -698.372010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.372010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.572010 (E_RNA) where: Base-Base interactions energy: -400.507 where: short stacking energy: -157.122 Base-Backbone interact. energy: 0.714 local terms energy: -170.779065 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: -127.800 (S_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: 132 Temperature: 1.250000 Total energy: -706.187395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.187395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.387395 (E_RNA) where: Base-Base interactions energy: -403.657 where: short stacking energy: -159.261 Base-Backbone interact. energy: 1.597 local terms energy: -176.327446 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -690.852809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.852809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052809 (E_RNA) where: Base-Base interactions energy: -393.780 where: short stacking energy: -151.127 Base-Backbone interact. energy: 2.120 local terms energy: -171.392885 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -11.298 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -694.109913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.109913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.509913 (E_RNA) where: Base-Base interactions energy: -394.097 where: short stacking energy: -157.092 Base-Backbone interact. energy: 2.720 local terms energy: -173.133209 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -7.987 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -722.599498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.599498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.399498 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -160.969 Base-Backbone interact. energy: 1.918 local terms energy: -181.278396 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -727.964480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.964480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.764480 (E_RNA) where: Base-Base interactions energy: -416.617 where: short stacking energy: -164.953 Base-Backbone interact. energy: 1.860 local terms energy: -180.008030 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -717.106846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.106846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.906846 (E_RNA) where: Base-Base interactions energy: -408.940 where: short stacking energy: -162.476 Base-Backbone interact. energy: 2.983 local terms energy: -177.950501 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: -133.200 (S_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: 133 Temperature: 1.050000 Total energy: -706.300059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.300059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.700059 (E_RNA) where: Base-Base interactions energy: -405.327 where: short stacking energy: -161.385 Base-Backbone interact. energy: 1.890 local terms energy: -173.263535 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -715.503604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.503604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.303604 (E_RNA) where: Base-Base interactions energy: -409.077 where: short stacking energy: -160.049 Base-Backbone interact. energy: 2.021 local terms energy: -175.246742 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -715.406460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.406460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.206460 (E_RNA) where: Base-Base interactions energy: -411.222 where: short stacking energy: -163.476 Base-Backbone interact. energy: 0.720 local terms energy: -171.704497 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -8.890 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -699.941577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.941577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.941577 (E_RNA) where: Base-Base interactions energy: -405.509 where: short stacking energy: -157.015 Base-Backbone interact. energy: 2.172 local terms energy: -170.605122 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -28.613 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -704.315123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.315123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.915123 (E_RNA) where: Base-Base interactions energy: -404.125 where: short stacking energy: -158.640 Base-Backbone interact. energy: 1.987 local terms energy: -170.777087 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -693.030655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.030655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.030655 (E_RNA) where: Base-Base interactions energy: -393.392 where: short stacking energy: -147.844 Base-Backbone interact. energy: 2.070 local terms energy: -175.709047 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -28.870 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: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -688.256066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.256066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.456066 (E_RNA) where: Base-Base interactions energy: -399.669 where: short stacking energy: -151.813 Base-Backbone interact. energy: 1.886 local terms energy: -162.673794 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -728.183317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.183317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.983317 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -165.970 Base-Backbone interact. energy: 2.044 local terms energy: -182.510228 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: -133.200 (S_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: 134 Temperature: 0.950000 Total energy: -722.863275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.863275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.663275 (E_RNA) where: Base-Base interactions energy: -412.635 where: short stacking energy: -164.640 Base-Backbone interact. energy: 1.321 local terms energy: -178.348502 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -713.703368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.703368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.503368 (E_RNA) where: Base-Base interactions energy: -410.025 where: short stacking energy: -162.522 Base-Backbone interact. energy: 1.824 local terms energy: -172.302390 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: -133.200 (S_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: -705.446959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.446959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646959 (E_RNA) where: Base-Base interactions energy: -401.714 where: short stacking energy: -157.236 Base-Backbone interact. energy: 0.672 local terms energy: -176.604411 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -710.150956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.150956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.750956 (E_RNA) where: Base-Base interactions energy: -402.062 where: short stacking energy: -154.992 Base-Backbone interact. energy: 1.592 local terms energy: -178.280886 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -717.392286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.392286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.192286 (E_RNA) where: Base-Base interactions energy: -414.622 where: short stacking energy: -163.747 Base-Backbone interact. energy: 2.525 local terms energy: -172.094573 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -708.960025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.960025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.560025 (E_RNA) where: Base-Base interactions energy: -407.960 where: short stacking energy: -162.118 Base-Backbone interact. energy: 2.093 local terms energy: -171.692393 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -11.749 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -697.063587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.063587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.063587 (E_RNA) where: Base-Base interactions energy: -403.754 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.024 local terms energy: -167.285936 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -684.366590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.366590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.566590 (E_RNA) where: Base-Base interactions energy: -389.770 where: short stacking energy: -151.359 Base-Backbone interact. energy: 2.271 local terms energy: -169.068279 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -11.347 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -697.152459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.152459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.552459 (E_RNA) where: Base-Base interactions energy: -403.506 where: short stacking energy: -158.948 Base-Backbone interact. energy: 1.871 local terms energy: -165.917494 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -728.896454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.896454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.496454 (E_RNA) where: Base-Base interactions energy: -415.343 where: short stacking energy: -164.815 Base-Backbone interact. energy: 1.505 local terms energy: -183.658247 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -721.227105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.227105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.027105 (E_RNA) where: Base-Base interactions energy: -404.661 where: short stacking energy: -160.290 Base-Backbone interact. energy: 2.135 local terms energy: -185.500821 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -711.338179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.338179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.538179 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -160.358 Base-Backbone interact. energy: 1.977 local terms energy: -172.658259 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: -127.800 (S_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: 135 Temperature: 1.050000 Total energy: -707.625583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.625583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.425583 (E_RNA) where: Base-Base interactions energy: -401.487 where: short stacking energy: -157.385 Base-Backbone interact. energy: 2.148 local terms energy: -175.086638 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: -133.200 (S_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: 135 Temperature: 1.100000 Total energy: -712.140921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.140921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.740921 (E_RNA) where: Base-Base interactions energy: -409.328 where: short stacking energy: -163.189 Base-Backbone interact. energy: 2.011 local terms energy: -173.423671 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -711.895904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.895904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.295904 (E_RNA) where: Base-Base interactions energy: -411.327 where: short stacking energy: -163.527 Base-Backbone interact. energy: 1.320 local terms energy: -172.288810 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -694.249285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.249285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.849285 (E_RNA) where: Base-Base interactions energy: -399.070 where: short stacking energy: -153.430 Base-Backbone interact. energy: 3.233 local terms energy: -167.012281 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -10.857 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -694.842658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.842658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.042658 (E_RNA) where: Base-Base interactions energy: -399.219 where: short stacking energy: -148.797 Base-Backbone interact. energy: 0.665 local terms energy: -168.488890 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -11.477 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -693.209716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.209716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.809716 (E_RNA) where: Base-Base interactions energy: -395.499 where: short stacking energy: -151.658 Base-Backbone interact. energy: 1.420 local terms energy: -167.730874 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -689.161010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.161010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.361010 (E_RNA) where: Base-Base interactions energy: -392.085 where: short stacking energy: -149.428 Base-Backbone interact. energy: 2.105 local terms energy: -171.380278 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -722.033215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.033215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.833215 (E_RNA) where: Base-Base interactions energy: -411.704 where: short stacking energy: -162.449 Base-Backbone interact. energy: 2.126 local terms energy: -179.255203 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -729.338663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.338663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.938663 (E_RNA) where: Base-Base interactions energy: -418.022 where: short stacking energy: -164.690 Base-Backbone interact. energy: 1.242 local terms energy: -181.158768 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: -131.400 (S_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: 136 Temperature: 1.000000 Total energy: -707.567837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.567837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.767837 (E_RNA) where: Base-Base interactions energy: -404.334 where: short stacking energy: -157.223 Base-Backbone interact. energy: 0.734 local terms energy: -176.167839 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -713.736526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.736526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.936526 (E_RNA) where: Base-Base interactions energy: -414.378 where: short stacking energy: -161.812 Base-Backbone interact. energy: 1.913 local terms energy: -173.471582 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -708.886023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.886023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.486023 (E_RNA) where: Base-Base interactions energy: -404.471 where: short stacking energy: -158.266 Base-Backbone interact. energy: 1.093 local terms energy: -174.108055 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -11.755 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -699.766473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.766473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.966473 (E_RNA) where: Base-Base interactions energy: -401.395 where: short stacking energy: -154.894 Base-Backbone interact. energy: 1.795 local terms energy: -172.366249 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -9.093 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -703.538196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.538196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.738196 (E_RNA) where: Base-Base interactions energy: -404.414 where: short stacking energy: -159.895 Base-Backbone interact. energy: 1.657 local terms energy: -172.981501 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -702.618578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.618578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.618578 (E_RNA) where: Base-Base interactions energy: -410.257 where: short stacking energy: -159.394 Base-Backbone interact. energy: 1.957 local terms energy: -168.318560 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -29.064 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: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -696.079014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.079014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.879014 (E_RNA) where: Base-Base interactions energy: -399.124 where: short stacking energy: -150.687 Base-Backbone interact. energy: 2.628 local terms energy: -166.382568 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -11.066 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -687.366205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.366205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.766205 (E_RNA) where: Base-Base interactions energy: -397.464 where: short stacking energy: -147.528 Base-Backbone interact. energy: 1.364 local terms energy: -161.665700 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -9.527 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -719.687576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.687576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.487576 (E_RNA) where: Base-Base interactions energy: -409.432 where: short stacking energy: -163.817 Base-Backbone interact. energy: 1.802 local terms energy: -178.857662 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -10.694 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -726.537978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.537978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.337978 (E_RNA) where: Base-Base interactions energy: -417.925 where: short stacking energy: -165.730 Base-Backbone interact. energy: 1.974 local terms energy: -177.386905 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -704.173607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.173607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.973607 (E_RNA) where: Base-Base interactions energy: -404.538 where: short stacking energy: -161.643 Base-Backbone interact. energy: 7.447 local terms energy: -173.882197 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -705.420603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.420603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.220603 (E_RNA) where: Base-Base interactions energy: -399.530 where: short stacking energy: -153.801 Base-Backbone interact. energy: 2.090 local terms energy: -174.780566 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -716.643212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.643212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.443212 (E_RNA) where: Base-Base interactions energy: -413.595 where: short stacking energy: -162.374 Base-Backbone interact. energy: 1.870 local terms energy: -171.717408 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: -133.200 (S_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: -708.218001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.218001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.818001 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -158.067 Base-Backbone interact. energy: 2.125 local terms energy: -175.521268 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -704.335107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.335107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.135107 (E_RNA) where: Base-Base interactions energy: -407.170 where: short stacking energy: -161.046 Base-Backbone interact. energy: 1.992 local terms energy: -165.957197 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: -133.200 (S_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: 137 Temperature: 1.250000 Total energy: -702.776612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.776612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.576612 (E_RNA) where: Base-Base interactions energy: -399.879 where: short stacking energy: -150.777 Base-Backbone interact. energy: 1.966 local terms energy: -171.664573 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -695.436740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.436740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.636740 (E_RNA) where: Base-Base interactions energy: -401.549 where: short stacking energy: -155.151 Base-Backbone interact. energy: 2.714 local terms energy: -168.801566 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -691.681471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.681471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.881471 (E_RNA) where: Base-Base interactions energy: -402.128 where: short stacking energy: -155.794 Base-Backbone interact. energy: 4.136 local terms energy: -165.889205 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -724.485525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.485525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.285525 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -164.006 Base-Backbone interact. energy: 2.183 local terms energy: -177.448577 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: -133.200 (S_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: 138 Temperature: 0.950000 Total energy: -712.341356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.341356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.141356 (E_RNA) where: Base-Base interactions energy: -406.370 where: short stacking energy: -162.239 Base-Backbone interact. energy: 1.838 local terms energy: -174.609969 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -713.175107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.175107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.975107 (E_RNA) where: Base-Base interactions energy: -406.647 where: short stacking energy: -163.141 Base-Backbone interact. energy: 2.084 local terms energy: -175.411944 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -705.948098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.948098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.548098 (E_RNA) where: Base-Base interactions energy: -402.491 where: short stacking energy: -164.649 Base-Backbone interact. energy: 1.867 local terms energy: -173.923440 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -705.368027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.368027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.168027 (E_RNA) where: Base-Base interactions energy: -400.165 where: short stacking energy: -159.905 Base-Backbone interact. energy: 1.335 local terms energy: -173.337962 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: -133.200 (S_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: -708.567802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.567802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.967802 (E_RNA) where: Base-Base interactions energy: -411.580 where: short stacking energy: -164.859 Base-Backbone interact. energy: 2.235 local terms energy: -169.622793 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: -129.600 (S_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: 138 Temperature: 1.200000 Total energy: -706.322114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.322114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.122114 (E_RNA) where: Base-Base interactions energy: -403.710 where: short stacking energy: -158.267 Base-Backbone interact. energy: 2.052 local terms energy: -171.464108 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: -133.200 (S_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: 138 Temperature: 1.250000 Total energy: -695.890074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.890074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.290074 (E_RNA) where: Base-Base interactions energy: -399.018 where: short stacking energy: -153.899 Base-Backbone interact. energy: 1.864 local terms energy: -169.136271 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -7.176 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -702.116480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.116480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.916480 (E_RNA) where: Base-Base interactions energy: -398.918 where: short stacking energy: -157.856 Base-Backbone interact. energy: 2.541 local terms energy: -172.539718 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -695.351559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.351559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.751559 (E_RNA) where: Base-Base interactions energy: -399.408 where: short stacking energy: -156.474 Base-Backbone interact. energy: 1.677 local terms energy: -168.020493 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -724.938111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.938111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.738111 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -164.440 Base-Backbone interact. energy: 2.507 local terms energy: -180.439995 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: -133.200 (S_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: -722.929130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.929130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.729130 (E_RNA) where: Base-Base interactions energy: -412.852 where: short stacking energy: -166.085 Base-Backbone interact. energy: 1.802 local terms energy: -178.678945 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: -133.200 (S_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: -717.077874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.077874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.877874 (E_RNA) where: Base-Base interactions energy: -412.748 where: short stacking energy: -164.015 Base-Backbone interact. energy: 1.969 local terms energy: -173.098949 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -706.398225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.398225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.798225 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -155.165 Base-Backbone interact. energy: 0.979 local terms energy: -175.400320 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -701.725721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.725721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.925721 (E_RNA) where: Base-Base interactions energy: -406.461 where: short stacking energy: -154.614 Base-Backbone interact. energy: 1.089 local terms energy: -168.553330 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -10.648 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -707.845141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.845141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645141 (E_RNA) where: Base-Base interactions energy: -406.023 where: short stacking energy: -157.572 Base-Backbone interact. energy: 2.049 local terms energy: -170.670916 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -695.306810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.306810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.106810 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -148.383 Base-Backbone interact. energy: 1.942 local terms energy: -167.929803 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: -133.200 (S_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: 139 Temperature: 1.250000 Total energy: -708.963690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.963690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.763690 (E_RNA) where: Base-Base interactions energy: -401.683 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.824 local terms energy: -173.256576 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -10.400 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: -133.200 (S_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: 139 Temperature: 1.300000 Total energy: -700.247149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.247149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.647149 (E_RNA) where: Base-Base interactions energy: -401.525 where: short stacking energy: -148.333 Base-Backbone interact. energy: 0.319 local terms energy: -169.440910 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -701.153039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.153039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.953039 (E_RNA) where: Base-Base interactions energy: -398.400 where: short stacking energy: -154.584 Base-Backbone interact. energy: 1.126 local terms energy: -170.679585 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: -133.200 (S_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: -723.511986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.511986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.311986 (E_RNA) where: Base-Base interactions energy: -411.621 where: short stacking energy: -162.253 Base-Backbone interact. energy: 2.010 local terms energy: -180.701656 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -717.909515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.909515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.709515 (E_RNA) where: Base-Base interactions energy: -411.667 where: short stacking energy: -162.222 Base-Backbone interact. energy: 1.066 local terms energy: -174.108309 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -10.009 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: -133.200 (S_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: 140 Temperature: 1.000000 Total energy: -704.691953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.691953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.891953 (E_RNA) where: Base-Base interactions energy: -409.886 where: short stacking energy: -155.005 Base-Backbone interact. energy: 1.986 local terms energy: -168.991821 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: -127.800 (S_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: -721.134406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.134406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.734406 (E_RNA) where: Base-Base interactions energy: -413.855 where: short stacking energy: -160.202 Base-Backbone interact. energy: 2.799 local terms energy: -178.678280 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -714.373255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.373255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.173255 (E_RNA) where: Base-Base interactions energy: -407.855 where: short stacking energy: -158.737 Base-Backbone interact. energy: 1.813 local terms energy: -175.130793 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: -133.200 (S_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: 140 Temperature: 1.150000 Total energy: -693.720513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.720513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.920513 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -153.492 Base-Backbone interact. energy: 1.374 local terms energy: -166.937856 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -11.365 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -709.533250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.533250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.333250 (E_RNA) where: Base-Base interactions energy: -403.890 where: short stacking energy: -154.094 Base-Backbone interact. energy: 2.091 local terms energy: -174.534493 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -699.675436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.675436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.675436 (E_RNA) where: Base-Base interactions energy: -404.424 where: short stacking energy: -156.752 Base-Backbone interact. energy: 0.941 local terms energy: -170.192078 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -28.597 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: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -705.120619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.120619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.720619 (E_RNA) where: Base-Base interactions energy: -409.098 where: short stacking energy: -163.766 Base-Backbone interact. energy: 0.588 local terms energy: -165.210197 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -10.648 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -695.693826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.693826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.093826 (E_RNA) where: Base-Base interactions energy: -402.032 where: short stacking energy: -154.296 Base-Backbone interact. energy: 0.845 local terms energy: -164.906684 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -726.160994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.160994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.960994 (E_RNA) where: Base-Base interactions energy: -414.731 where: short stacking energy: -164.259 Base-Backbone interact. energy: 1.936 local terms energy: -180.165474 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -721.953441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.953441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.753441 (E_RNA) where: Base-Base interactions energy: -414.776 where: short stacking energy: -159.629 Base-Backbone interact. energy: 1.918 local terms energy: -175.894878 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: -133.200 (S_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: 141 Temperature: 1.000000 Total energy: -719.967356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.967356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567356 (E_RNA) where: Base-Base interactions energy: -416.015 where: short stacking energy: -168.186 Base-Backbone interact. energy: 3.872 local terms energy: -176.424146 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -11.886 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -710.384994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.384994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.184994 (E_RNA) where: Base-Base interactions energy: -404.196 where: short stacking energy: -159.762 Base-Backbone interact. energy: 3.202 local terms energy: -176.191019 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -721.728356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.728356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.528356 (E_RNA) where: Base-Base interactions energy: -409.059 where: short stacking energy: -159.920 Base-Backbone interact. energy: 1.705 local terms energy: -181.174717 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: -133.200 (S_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: 141 Temperature: 1.150000 Total energy: -710.755717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.755717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.155717 (E_RNA) where: Base-Base interactions energy: -409.533 where: short stacking energy: -164.748 Base-Backbone interact. energy: 1.847 local terms energy: -173.469884 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: -129.600 (S_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: 141 Temperature: 1.200000 Total energy: -703.859558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.859558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.659558 (E_RNA) where: Base-Base interactions energy: -397.991 where: short stacking energy: -155.802 Base-Backbone interact. energy: 1.946 local terms energy: -174.613979 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: -133.200 (S_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: 141 Temperature: 1.250000 Total energy: -705.625233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.625233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.425233 (E_RNA) where: Base-Base interactions energy: -404.830 where: short stacking energy: -156.189 Base-Backbone interact. energy: 2.688 local terms energy: -170.283746 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -704.031892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.031892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.631892 (E_RNA) where: Base-Base interactions energy: -404.833 where: short stacking energy: -152.005 Base-Backbone interact. energy: 1.987 local terms energy: -169.785540 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -692.293887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.293887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.893887 (E_RNA) where: Base-Base interactions energy: -398.164 where: short stacking energy: -154.350 Base-Backbone interact. energy: 1.755 local terms energy: -164.484948 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -728.258055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.258055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.058055 (E_RNA) where: Base-Base interactions energy: -414.055 where: short stacking energy: -165.518 Base-Backbone interact. energy: 1.750 local terms energy: -182.752463 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: -133.200 (S_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: -728.004319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.004319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.804319 (E_RNA) where: Base-Base interactions energy: -417.114 where: short stacking energy: -164.176 Base-Backbone interact. energy: 1.874 local terms energy: -179.564364 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: -133.200 (S_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: 142 Temperature: 1.000000 Total energy: -721.220017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.220017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.820017 (E_RNA) where: Base-Base interactions energy: -412.834 where: short stacking energy: -166.351 Base-Backbone interact. energy: 3.123 local terms energy: -180.109410 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -714.129884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.129884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.929884 (E_RNA) where: Base-Base interactions energy: -409.750 where: short stacking energy: -160.298 Base-Backbone interact. energy: 1.264 local terms energy: -172.444192 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -11.312 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -715.920996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.920996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.720996 (E_RNA) where: Base-Base interactions energy: -406.788 where: short stacking energy: -161.722 Base-Backbone interact. energy: 2.670 local terms energy: -178.603493 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -716.659788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.659788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.459788 (E_RNA) where: Base-Base interactions energy: -405.959 where: short stacking energy: -159.406 Base-Backbone interact. energy: 2.116 local terms energy: -179.615987 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: -133.200 (S_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: 142 Temperature: 1.200000 Total energy: -709.297877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.297877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.697877 (E_RNA) where: Base-Base interactions energy: -406.485 where: short stacking energy: -165.004 Base-Backbone interact. energy: 2.625 local terms energy: -175.837235 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -699.992115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.992115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.592115 (E_RNA) where: Base-Base interactions energy: -396.027 where: short stacking energy: -155.335 Base-Backbone interact. energy: 2.083 local terms energy: -174.648767 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -694.566784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.566784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.766784 (E_RNA) where: Base-Base interactions energy: -393.516 where: short stacking energy: -149.789 Base-Backbone interact. energy: 1.108 local terms energy: -174.359365 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -688.634311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.634311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.834311 (E_RNA) where: Base-Base interactions energy: -391.770 where: short stacking energy: -153.217 Base-Backbone interact. energy: 2.047 local terms energy: -171.111494 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -724.453264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.453264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.253264 (E_RNA) where: Base-Base interactions energy: -416.420 where: short stacking energy: -165.570 Base-Backbone interact. energy: 2.755 local terms energy: -177.587727 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: -133.200 (S_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: 143 Temperature: 0.950000 Total energy: -720.788937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.788937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588937 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -165.364 Base-Backbone interact. energy: 1.809 local terms energy: -178.104109 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -723.465603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.465603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.865603 (E_RNA) where: Base-Base interactions energy: -414.317 where: short stacking energy: -166.114 Base-Backbone interact. energy: 2.836 local terms energy: -182.384393 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -699.418216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.418216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.618216 (E_RNA) where: Base-Base interactions energy: -401.510 where: short stacking energy: -158.189 Base-Backbone interact. energy: 1.431 local terms energy: -171.539331 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -721.043662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.043662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.843662 (E_RNA) where: Base-Base interactions energy: -410.474 where: short stacking energy: -161.708 Base-Backbone interact. energy: 1.606 local terms energy: -178.975626 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -11.983 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -710.089807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.089807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.889807 (E_RNA) where: Base-Base interactions energy: -401.133 where: short stacking energy: -158.912 Base-Backbone interact. energy: 2.002 local terms energy: -177.758209 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: -133.200 (S_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: 143 Temperature: 1.200000 Total energy: -697.716287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.716287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.916287 (E_RNA) where: Base-Base interactions energy: -403.847 where: short stacking energy: -156.457 Base-Backbone interact. energy: 1.186 local terms energy: -167.254335 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: -127.800 (S_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: 143 Temperature: 1.250000 Total energy: -692.552876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.552876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.152876 (E_RNA) where: Base-Base interactions energy: -392.855 where: short stacking energy: -149.942 Base-Backbone interact. energy: 1.725 local terms energy: -170.022656 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -690.808865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.808865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.008865 (E_RNA) where: Base-Base interactions energy: -395.000 where: short stacking energy: -156.619 Base-Backbone interact. energy: 3.403 local terms energy: -171.411256 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -693.809103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.809103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.009103 (E_RNA) where: Base-Base interactions energy: -400.363 where: short stacking energy: -153.046 Base-Backbone interact. energy: 0.821 local terms energy: -166.467528 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -718.439651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.439651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.639651 (E_RNA) where: Base-Base interactions energy: -410.955 where: short stacking energy: -159.662 Base-Backbone interact. energy: 0.819 local terms energy: -180.503875 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: -127.800 (S_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: 144 Temperature: 0.950000 Total energy: -718.840493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.840493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.040493 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -163.282 Base-Backbone interact. energy: 3.000 local terms energy: -182.520016 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -709.509003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.509003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.709003 (E_RNA) where: Base-Base interactions energy: -409.108 where: short stacking energy: -164.727 Base-Backbone interact. energy: 0.875 local terms energy: -173.476314 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -11.107 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -719.766261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.766261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.566261 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -159.802 Base-Backbone interact. energy: 2.779 local terms energy: -175.909150 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -710.666142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.666142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.066142 (E_RNA) where: Base-Base interactions energy: -406.556 where: short stacking energy: -153.842 Base-Backbone interact. energy: 1.941 local terms energy: -176.451169 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -717.741877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.741877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.341877 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -163.309 Base-Backbone interact. energy: 0.519 local terms energy: -176.075632 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: -131.400 (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: 144 Temperature: 1.200000 Total energy: -699.897691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.897691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.097691 (E_RNA) where: Base-Base interactions energy: -402.604 where: short stacking energy: -157.689 Base-Backbone interact. energy: 1.267 local terms energy: -170.760875 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: -127.800 (S_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: 144 Temperature: 1.250000 Total energy: -715.885692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.885692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.685692 (E_RNA) where: Base-Base interactions energy: -409.853 where: short stacking energy: -164.136 Base-Backbone interact. energy: 2.064 local terms energy: -174.896492 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -691.719995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.719995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.719995 (E_RNA) where: Base-Base interactions energy: -397.897 where: short stacking energy: -148.648 Base-Backbone interact. energy: 1.815 local terms energy: -169.637945 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -28.185 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: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -691.034128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.034128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.034128 (E_RNA) where: Base-Base interactions energy: -396.101 where: short stacking energy: -146.341 Base-Backbone interact. energy: 2.207 local terms energy: -171.140012 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -26.303 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: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -731.657816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.657816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.457816 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -165.022 Base-Backbone interact. energy: 2.020 local terms energy: -182.965429 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -723.088999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.088999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.888999 (E_RNA) where: Base-Base interactions energy: -411.771 where: short stacking energy: -162.088 Base-Backbone interact. energy: 1.971 local terms energy: -180.088693 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: -133.200 (S_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: 145 Temperature: 1.000000 Total energy: -716.532803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.532803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.332803 (E_RNA) where: Base-Base interactions energy: -411.174 where: short stacking energy: -163.732 Base-Backbone interact. energy: 1.915 local terms energy: -174.073213 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -725.754494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.754494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.554494 (E_RNA) where: Base-Base interactions energy: -413.632 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.304 local terms energy: -178.618495 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -716.896081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.896081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.896081 (E_RNA) where: Base-Base interactions energy: -420.211 where: short stacking energy: -161.325 Base-Backbone interact. energy: 2.024 local terms energy: -172.709435 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -720.333107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.333107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.933107 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -166.216 Base-Backbone interact. energy: 2.173 local terms energy: -176.741697 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: -131.400 (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: 145 Temperature: 1.200000 Total energy: -714.558552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.558552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.158552 (E_RNA) where: Base-Base interactions energy: -408.535 where: short stacking energy: -160.530 Base-Backbone interact. energy: 3.920 local terms energy: -178.544306 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -693.819940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.819940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.019940 (E_RNA) where: Base-Base interactions energy: -394.303 where: short stacking energy: -148.997 Base-Backbone interact. energy: 2.413 local terms energy: -174.129687 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -703.266280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.266280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.866280 (E_RNA) where: Base-Base interactions energy: -398.780 where: short stacking energy: -157.118 Base-Backbone interact. energy: 1.867 local terms energy: -174.953734 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -11.182 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -692.577473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.577473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.377473 (E_RNA) where: Base-Base interactions energy: -391.310 where: short stacking energy: -143.547 Base-Backbone interact. energy: 1.987 local terms energy: -170.054598 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: -133.200 (S_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: 146 Temperature: 0.900000 Total energy: -728.817855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.817855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.617855 (E_RNA) where: Base-Base interactions energy: -418.351 where: short stacking energy: -155.553 Base-Backbone interact. energy: 2.027 local terms energy: -179.293602 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -723.053047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.053047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.853047 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -168.000 Base-Backbone interact. energy: 2.078 local terms energy: -173.540600 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -724.419932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.419932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.219932 (E_RNA) where: Base-Base interactions energy: -411.744 where: short stacking energy: -163.862 Base-Backbone interact. energy: 2.015 local terms energy: -181.491401 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -721.811092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.811092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.611092 (E_RNA) where: Base-Base interactions energy: -413.998 where: short stacking energy: -164.468 Base-Backbone interact. energy: 2.072 local terms energy: -176.685213 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -713.198553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.198553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.798553 (E_RNA) where: Base-Base interactions energy: -416.102 where: short stacking energy: -158.368 Base-Backbone interact. energy: 1.911 local terms energy: -167.606795 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -717.477278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.477278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.677278 (E_RNA) where: Base-Base interactions energy: -422.335 where: short stacking energy: -159.918 Base-Backbone interact. energy: 1.695 local terms energy: -169.037912 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -9.858 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -712.154551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.154551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.754551 (E_RNA) where: Base-Base interactions energy: -405.520 where: short stacking energy: -160.425 Base-Backbone interact. energy: 1.961 local terms energy: -177.195609 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -695.616837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.616837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.816837 (E_RNA) where: Base-Base interactions energy: -396.150 where: short stacking energy: -149.288 Base-Backbone interact. energy: 1.253 local terms energy: -172.920045 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -699.969182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.969182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.969182 (E_RNA) where: Base-Base interactions energy: -407.221 where: short stacking energy: -155.428 Base-Backbone interact. energy: 4.068 local terms energy: -170.815738 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -710.820751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.820751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.620751 (E_RNA) where: Base-Base interactions energy: -406.899 where: short stacking energy: -156.953 Base-Backbone interact. energy: 5.311 local terms energy: -176.032545 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: -133.200 (S_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: 147 Temperature: 0.900000 Total energy: -725.725596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.725596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.525596 (E_RNA) where: Base-Base interactions energy: -418.008 where: short stacking energy: -168.634 Base-Backbone interact. energy: 1.773 local terms energy: -176.290899 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: -133.200 (S_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: -717.025989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.025989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.625989 (E_RNA) where: Base-Base interactions energy: -409.828 where: short stacking energy: -165.397 Base-Backbone interact. energy: 1.979 local terms energy: -177.776964 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -708.035256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.035256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.235256 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -154.069 Base-Backbone interact. energy: 1.834 local terms energy: -173.941708 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: -127.800 (S_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: 147 Temperature: 1.050000 Total energy: -710.557692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.557692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.157692 (E_RNA) where: Base-Base interactions energy: -406.826 where: short stacking energy: -152.235 Base-Backbone interact. energy: 1.987 local terms energy: -174.318438 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -711.446053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.446053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.246053 (E_RNA) where: Base-Base interactions energy: -400.488 where: short stacking energy: -156.951 Base-Backbone interact. energy: 1.062 local terms energy: -178.820373 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: -133.200 (S_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: 147 Temperature: 1.150000 Total energy: -704.227121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.227121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.427121 (E_RNA) where: Base-Base interactions energy: -406.807 where: short stacking energy: -158.667 Base-Backbone interact. energy: 1.310 local terms energy: -170.930597 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -707.195334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.195334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.995334 (E_RNA) where: Base-Base interactions energy: -400.645 where: short stacking energy: -152.603 Base-Backbone interact. energy: 2.039 local terms energy: -175.390170 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -695.595243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.595243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.395243 (E_RNA) where: Base-Base interactions energy: -404.084 where: short stacking energy: -151.214 Base-Backbone interact. energy: 1.808 local terms energy: -169.118603 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -12.186 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -702.884859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.884859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.684859 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -150.987 Base-Backbone interact. energy: 1.771 local terms energy: -174.869070 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: -133.200 (S_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: 147 Temperature: 1.350000 Total energy: -696.796837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.796837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.996837 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -152.186 Base-Backbone interact. energy: 2.496 local terms energy: -173.822368 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -715.729357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.729357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.729357 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -165.824 Base-Backbone interact. energy: 1.814 local terms energy: -174.436444 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -10.472 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -723.384139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.384139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.384139 (E_RNA) where: Base-Base interactions energy: -423.578 where: short stacking energy: -163.920 Base-Backbone interact. energy: 1.133 local terms energy: -174.938669 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -10.421 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -45.341 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: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -715.537893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.537893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.337893 (E_RNA) where: Base-Base interactions energy: -410.735 where: short stacking energy: -159.743 Base-Backbone interact. energy: 2.062 local terms energy: -173.664690 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -700.874622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.874622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.074622 (E_RNA) where: Base-Base interactions energy: -404.158 where: short stacking energy: -156.163 Base-Backbone interact. energy: 1.965 local terms energy: -170.881233 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -10.390 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -700.078897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.078897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.878897 (E_RNA) where: Base-Base interactions energy: -402.819 where: short stacking energy: -160.367 Base-Backbone interact. energy: 1.633 local terms energy: -174.692970 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -706.712768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.712768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.712768 (E_RNA) where: Base-Base interactions energy: -406.703 where: short stacking energy: -157.455 Base-Backbone interact. energy: 2.536 local terms energy: -176.545750 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -43.975 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: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -702.721438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.721438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.921438 (E_RNA) where: Base-Base interactions energy: -406.436 where: short stacking energy: -158.154 Base-Backbone interact. energy: 0.722 local terms energy: -169.207488 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -696.462243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.462243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.662243 (E_RNA) where: Base-Base interactions energy: -401.421 where: short stacking energy: -158.058 Base-Backbone interact. energy: 2.021 local terms energy: -169.262193 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -10.769 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -693.982533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.982533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.182533 (E_RNA) where: Base-Base interactions energy: -397.630 where: short stacking energy: -158.887 Base-Backbone interact. energy: 3.368 local terms energy: -171.920671 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -693.215603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.215603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.415603 (E_RNA) where: Base-Base interactions energy: -394.789 where: short stacking energy: -151.410 Base-Backbone interact. energy: 1.758 local terms energy: -172.385012 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -715.333924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.333924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.533924 (E_RNA) where: Base-Base interactions energy: -410.559 where: short stacking energy: -163.953 Base-Backbone interact. energy: 1.896 local terms energy: -178.870978 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -714.722843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.722843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.522843 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -161.798 Base-Backbone interact. energy: 3.715 local terms energy: -177.063165 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -720.917941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.917941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.317941 (E_RNA) where: Base-Base interactions energy: -413.397 where: short stacking energy: -166.517 Base-Backbone interact. energy: 1.878 local terms energy: -179.798729 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -698.026917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.026917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.426917 (E_RNA) where: Base-Base interactions energy: -405.503 where: short stacking energy: -154.561 Base-Backbone interact. energy: 1.932 local terms energy: -164.855884 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -707.071477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.071477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.271477 (E_RNA) where: Base-Base interactions energy: -406.991 where: short stacking energy: -159.617 Base-Backbone interact. energy: 2.607 local terms energy: -174.887671 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -698.744291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.744291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.944291 (E_RNA) where: Base-Base interactions energy: -400.554 where: short stacking energy: -155.029 Base-Backbone interact. energy: 0.674 local terms energy: -171.064587 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -693.609466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.609466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.809466 (E_RNA) where: Base-Base interactions energy: -398.348 where: short stacking energy: -155.915 Base-Backbone interact. energy: 2.084 local terms energy: -169.545098 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -694.776821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.776821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.976821 (E_RNA) where: Base-Base interactions energy: -401.595 where: short stacking energy: -148.588 Base-Backbone interact. energy: 3.381 local terms energy: -168.762937 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -8.822 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -691.216743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.216743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416743 (E_RNA) where: Base-Base interactions energy: -399.654 where: short stacking energy: -147.750 Base-Backbone interact. energy: 1.660 local terms energy: -165.422941 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -685.503908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.503908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.703908 (E_RNA) where: Base-Base interactions energy: -384.527 where: short stacking energy: -146.425 Base-Backbone interact. energy: 1.852 local terms energy: -175.028735 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -714.766190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.766190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.366190 (E_RNA) where: Base-Base interactions energy: -408.677 where: short stacking energy: -161.898 Base-Backbone interact. energy: 2.039 local terms energy: -176.728486 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -704.341810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.341810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.541810 (E_RNA) where: Base-Base interactions energy: -400.601 where: short stacking energy: -155.092 Base-Backbone interact. energy: 0.688 local terms energy: -176.628945 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -724.196453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.196453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.996453 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -160.485 Base-Backbone interact. energy: 1.659 local terms energy: -183.400794 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -699.214250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.214250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.814250 (E_RNA) where: Base-Base interactions energy: -399.285 where: short stacking energy: -157.633 Base-Backbone interact. energy: 2.566 local terms energy: -171.095283 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -703.432199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.432199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.832199 (E_RNA) where: Base-Base interactions energy: -401.254 where: short stacking energy: -163.083 Base-Backbone interact. energy: 2.010 local terms energy: -174.588199 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -702.487964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.487964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.087964 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -160.565 Base-Backbone interact. energy: 1.576 local terms energy: -172.353580 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -9.437 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -698.016087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.016087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.216087 (E_RNA) where: Base-Base interactions energy: -401.754 where: short stacking energy: -155.395 Base-Backbone interact. energy: 1.580 local terms energy: -170.041933 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -695.342806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.342806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.542806 (E_RNA) where: Base-Base interactions energy: -396.192 where: short stacking energy: -154.901 Base-Backbone interact. energy: 0.764 local terms energy: -172.115065 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -690.572282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.572282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.772282 (E_RNA) where: Base-Base interactions energy: -400.619 where: short stacking energy: -154.323 Base-Backbone interact. energy: 1.995 local terms energy: -164.147479 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -11.242 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -686.698894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.698894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.898894 (E_RNA) where: Base-Base interactions energy: -395.588 where: short stacking energy: -155.742 Base-Backbone interact. energy: 2.267 local terms energy: -165.578351 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -717.227188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.227188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.827188 (E_RNA) where: Base-Base interactions energy: -410.633 where: short stacking energy: -165.056 Base-Backbone interact. energy: 2.009 local terms energy: -177.202527 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -11.302 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -727.393576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.393576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.193576 (E_RNA) where: Base-Base interactions energy: -412.954 where: short stacking energy: -161.104 Base-Backbone interact. energy: 2.141 local terms energy: -183.380914 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -715.406546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.406546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.806546 (E_RNA) where: Base-Base interactions energy: -407.343 where: short stacking energy: -160.604 Base-Backbone interact. energy: 1.319 local terms energy: -179.782675 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -711.875709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.875709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.475709 (E_RNA) where: Base-Base interactions energy: -403.314 where: short stacking energy: -160.458 Base-Backbone interact. energy: 2.003 local terms energy: -179.164813 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -697.742421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.742421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.942421 (E_RNA) where: Base-Base interactions energy: -396.471 where: short stacking energy: -151.316 Base-Backbone interact. energy: 1.170 local terms energy: -174.642231 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: -127.800 (S_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: 151 Temperature: 1.150000 Total energy: -710.130925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.130925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.730925 (E_RNA) where: Base-Base interactions energy: -405.435 where: short stacking energy: -158.666 Base-Backbone interact. energy: 1.788 local terms energy: -175.084380 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -708.400102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.400102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.800102 (E_RNA) where: Base-Base interactions energy: -403.470 where: short stacking energy: -158.793 Base-Backbone interact. energy: 1.807 local terms energy: -177.136502 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -707.736601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.736601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.536601 (E_RNA) where: Base-Base interactions energy: -402.230 where: short stacking energy: -154.268 Base-Backbone interact. energy: 2.046 local terms energy: -174.352528 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: -133.200 (S_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: 151 Temperature: 1.300000 Total energy: -689.186539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.186539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.386539 (E_RNA) where: Base-Base interactions energy: -394.760 where: short stacking energy: -147.605 Base-Backbone interact. energy: 1.252 local terms energy: -167.878779 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -10.859 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -690.604575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.604575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.204575 (E_RNA) where: Base-Base interactions energy: -403.332 where: short stacking energy: -152.294 Base-Backbone interact. energy: 6.985 local terms energy: -162.858359 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -729.448817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.448817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.248817 (E_RNA) where: Base-Base interactions energy: -415.299 where: short stacking energy: -164.278 Base-Backbone interact. energy: 2.027 local terms energy: -182.975948 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: -133.200 (S_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: 152 Temperature: 0.950000 Total energy: -723.114450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.114450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.914450 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -166.606 Base-Backbone interact. energy: 2.842 local terms energy: -181.077553 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -713.598305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.598305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.198305 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -163.757 Base-Backbone interact. energy: 2.014 local terms energy: -175.286798 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -712.709384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.709384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.109384 (E_RNA) where: Base-Base interactions energy: -405.682 where: short stacking energy: -160.415 Base-Backbone interact. energy: 1.002 local terms energy: -178.429908 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -704.069731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.069731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.269731 (E_RNA) where: Base-Base interactions energy: -400.236 where: short stacking energy: -156.515 Base-Backbone interact. energy: 1.345 local terms energy: -177.378506 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: -127.800 (S_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: -712.033068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.033068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.633068 (E_RNA) where: Base-Base interactions energy: -404.171 where: short stacking energy: -158.925 Base-Backbone interact. energy: 1.258 local terms energy: -177.720310 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -707.937415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.937415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.337415 (E_RNA) where: Base-Base interactions energy: -406.013 where: short stacking energy: -158.645 Base-Backbone interact. energy: 1.952 local terms energy: -174.276621 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -695.408257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.408257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.408257 (E_RNA) where: Base-Base interactions energy: -405.401 where: short stacking energy: -151.563 Base-Backbone interact. energy: 5.028 local terms energy: -169.034695 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -8.503 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -688.820041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.820041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.820041 (E_RNA) where: Base-Base interactions energy: -395.911 where: short stacking energy: -155.989 Base-Backbone interact. energy: 0.551 local terms energy: -167.460278 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -692.001164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.001164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.001164 (E_RNA) where: Base-Base interactions energy: -392.660 where: short stacking energy: -144.754 Base-Backbone interact. energy: 0.645 local terms energy: -173.986828 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -27.704 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: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -727.307851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.307851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.707851 (E_RNA) where: Base-Base interactions energy: -416.429 where: short stacking energy: -164.546 Base-Backbone interact. energy: 2.087 local terms energy: -183.365951 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: -129.600 (S_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: -722.828416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.828416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.628416 (E_RNA) where: Base-Base interactions energy: -409.263 where: short stacking energy: -161.006 Base-Backbone interact. energy: 2.321 local terms energy: -182.686618 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: -133.200 (S_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: 153 Temperature: 1.000000 Total energy: -709.836498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.836498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.436498 (E_RNA) where: Base-Base interactions energy: -404.788 where: short stacking energy: -156.094 Base-Backbone interact. energy: 1.624 local terms energy: -175.272177 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -706.839311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.839311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.239311 (E_RNA) where: Base-Base interactions energy: -398.439 where: short stacking energy: -153.683 Base-Backbone interact. energy: 1.378 local terms energy: -180.177908 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -699.566923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.566923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.166923 (E_RNA) where: Base-Base interactions energy: -398.030 where: short stacking energy: -152.245 Base-Backbone interact. energy: 1.817 local terms energy: -171.953876 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -714.899085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.899085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.699085 (E_RNA) where: Base-Base interactions energy: -408.188 where: short stacking energy: -163.439 Base-Backbone interact. energy: 1.214 local terms energy: -174.725655 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: -133.200 (S_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: 153 Temperature: 1.200000 Total energy: -718.863220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.863220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.663220 (E_RNA) where: Base-Base interactions energy: -408.211 where: short stacking energy: -162.086 Base-Backbone interact. energy: 1.943 local terms energy: -179.394701 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -10.947 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -698.996333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.996333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.996333 (E_RNA) where: Base-Base interactions energy: -400.439 where: short stacking energy: -156.275 Base-Backbone interact. energy: 1.306 local terms energy: -173.864106 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -28.699 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: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -690.063842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.063842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.463842 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -148.695 Base-Backbone interact. energy: 1.005 local terms energy: -172.152089 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: -129.600 (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: 153 Temperature: 1.350000 Total energy: -687.229783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.229783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.829783 (E_RNA) where: Base-Base interactions energy: -379.996 where: short stacking energy: -144.135 Base-Backbone interact. energy: 0.116 local terms energy: -175.949516 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -727.248230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.248230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.048230 (E_RNA) where: Base-Base interactions energy: -412.814 where: short stacking energy: -167.078 Base-Backbone interact. energy: 1.985 local terms energy: -183.219388 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: -133.200 (S_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: 154 Temperature: 0.950000 Total energy: -721.805262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.805262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.605262 (E_RNA) where: Base-Base interactions energy: -413.356 where: short stacking energy: -164.761 Base-Backbone interact. energy: 2.101 local terms energy: -177.350692 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -711.594163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.594163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.394163 (E_RNA) where: Base-Base interactions energy: -408.496 where: short stacking energy: -153.650 Base-Backbone interact. energy: 1.608 local terms energy: -171.505610 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -706.977322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.977322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.177322 (E_RNA) where: Base-Base interactions energy: -404.419 where: short stacking energy: -162.662 Base-Backbone interact. energy: 0.849 local terms energy: -175.607319 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -716.548643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.548643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.348643 (E_RNA) where: Base-Base interactions energy: -411.516 where: short stacking energy: -162.260 Base-Backbone interact. energy: 1.864 local terms energy: -173.696317 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -715.563295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.563295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.363295 (E_RNA) where: Base-Base interactions energy: -406.317 where: short stacking energy: -163.914 Base-Backbone interact. energy: 1.938 local terms energy: -177.984118 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: -133.200 (S_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: 154 Temperature: 1.200000 Total energy: -699.243346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.243346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.043346 (E_RNA) where: Base-Base interactions energy: -403.024 where: short stacking energy: -156.331 Base-Backbone interact. energy: 2.689 local terms energy: -165.708489 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -696.614641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.614641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.614641 (E_RNA) where: Base-Base interactions energy: -399.406 where: short stacking energy: -159.630 Base-Backbone interact. energy: 1.236 local terms energy: -172.445387 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -29.092 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: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -701.315566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.315566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.715566 (E_RNA) where: Base-Base interactions energy: -395.410 where: short stacking energy: -159.949 Base-Backbone interact. energy: 0.968 local terms energy: -177.273401 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -10.851 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -677.042363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.042363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.042363 (E_RNA) where: Base-Base interactions energy: -387.082 where: short stacking energy: -146.030 Base-Backbone interact. energy: 1.984 local terms energy: -165.944473 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -720.896164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.896164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.696164 (E_RNA) where: Base-Base interactions energy: -409.640 where: short stacking energy: -162.375 Base-Backbone interact. energy: 1.861 local terms energy: -179.917593 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -725.576882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.576882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.376882 (E_RNA) where: Base-Base interactions energy: -415.497 where: short stacking energy: -169.705 Base-Backbone interact. energy: 1.592 local terms energy: -178.471844 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -718.656202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.656202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.456202 (E_RNA) where: Base-Base interactions energy: -413.053 where: short stacking energy: -163.729 Base-Backbone interact. energy: 2.097 local terms energy: -174.499997 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: -133.200 (S_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: 155 Temperature: 1.050000 Total energy: -706.466191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.466191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.266191 (E_RNA) where: Base-Base interactions energy: -404.754 where: short stacking energy: -157.064 Base-Backbone interact. energy: 0.673 local terms energy: -169.185439 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -705.308428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.308428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.508428 (E_RNA) where: Base-Base interactions energy: -408.976 where: short stacking energy: -154.750 Base-Backbone interact. energy: 2.480 local terms energy: -171.011907 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: -127.800 (S_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: 155 Temperature: 1.150000 Total energy: -703.186242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.186242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.186242 (E_RNA) where: Base-Base interactions energy: -403.419 where: short stacking energy: -156.366 Base-Backbone interact. energy: 2.002 local terms energy: -175.769671 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -702.920410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.920410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.720410 (E_RNA) where: Base-Base interactions energy: -399.612 where: short stacking energy: -153.353 Base-Backbone interact. energy: 2.059 local terms energy: -172.166734 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -10.529 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -691.484805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.484805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.684805 (E_RNA) where: Base-Base interactions energy: -392.253 where: short stacking energy: -150.025 Base-Backbone interact. energy: 2.119 local terms energy: -173.550034 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -692.057049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.057049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.257049 (E_RNA) where: Base-Base interactions energy: -394.727 where: short stacking energy: -155.616 Base-Backbone interact. energy: 2.103 local terms energy: -171.632431 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -12.086 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -693.210148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.210148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.410148 (E_RNA) where: Base-Base interactions energy: -398.904 where: short stacking energy: -155.378 Base-Backbone interact. energy: 2.901 local terms energy: -169.406659 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -11.274 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -725.335578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.335578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.135578 (E_RNA) where: Base-Base interactions energy: -413.337 where: short stacking energy: -162.624 Base-Backbone interact. energy: 2.116 local terms energy: -180.914944 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -717.230302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.230302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.030302 (E_RNA) where: Base-Base interactions energy: -406.996 where: short stacking energy: -160.980 Base-Backbone interact. energy: 1.722 local terms energy: -178.756035 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -717.889197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.889197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.689197 (E_RNA) where: Base-Base interactions energy: -412.608 where: short stacking energy: -164.701 Base-Backbone interact. energy: 2.542 local terms energy: -174.623263 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -10.713 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: -133.200 (S_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: 156 Temperature: 1.050000 Total energy: -716.729955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.729955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.529955 (E_RNA) where: Base-Base interactions energy: -407.626 where: short stacking energy: -159.566 Base-Backbone interact. energy: 1.393 local terms energy: -177.296454 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: -133.200 (S_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: 156 Temperature: 1.100000 Total energy: -707.970408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.970408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.970408 (E_RNA) where: Base-Base interactions energy: -410.022 where: short stacking energy: -157.797 Base-Backbone interact. energy: 1.879 local terms energy: -173.827353 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -29.574 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: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -703.208419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.208419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.408419 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -161.659 Base-Backbone interact. energy: 2.902 local terms energy: -168.555561 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -45.073 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -698.351923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.351923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.551923 (E_RNA) where: Base-Base interactions energy: -399.521 where: short stacking energy: -154.140 Base-Backbone interact. energy: 2.107 local terms energy: -173.137857 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -694.884107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.884107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.284107 (E_RNA) where: Base-Base interactions energy: -398.129 where: short stacking energy: -154.434 Base-Backbone interact. energy: 1.845 local terms energy: -168.999597 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -696.172129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.172129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.372129 (E_RNA) where: Base-Base interactions energy: -394.899 where: short stacking energy: -150.546 Base-Backbone interact. energy: 0.816 local terms energy: -174.288559 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -688.332867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.332867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.132867 (E_RNA) where: Base-Base interactions energy: -401.790 where: short stacking energy: -153.379 Base-Backbone interact. energy: 0.806 local terms energy: -163.149217 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -725.644124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.644124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.444124 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -164.300 Base-Backbone interact. energy: 1.968 local terms energy: -181.344151 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: -133.200 (S_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: 157 Temperature: 0.950000 Total energy: -717.228733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.228733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.028733 (E_RNA) where: Base-Base interactions energy: -408.594 where: short stacking energy: -163.492 Base-Backbone interact. energy: 2.070 local terms energy: -177.505181 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -714.037038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.037038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.637038 (E_RNA) where: Base-Base interactions energy: -408.670 where: short stacking energy: -163.040 Base-Backbone interact. energy: 0.483 local terms energy: -174.450077 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -715.539905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.539905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.339905 (E_RNA) where: Base-Base interactions energy: -411.398 where: short stacking energy: -164.511 Base-Backbone interact. energy: 2.743 local terms energy: -173.684528 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: -133.200 (S_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: 157 Temperature: 1.100000 Total energy: -706.046052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.046052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.246052 (E_RNA) where: Base-Base interactions energy: -409.017 where: short stacking energy: -157.331 Base-Backbone interact. energy: 2.241 local terms energy: -171.470763 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -713.736706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.736706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.536706 (E_RNA) where: Base-Base interactions energy: -405.375 where: short stacking energy: -158.645 Base-Backbone interact. energy: 2.104 local terms energy: -177.265827 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -704.634982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.634982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.234982 (E_RNA) where: Base-Base interactions energy: -405.334 where: short stacking energy: -157.886 Base-Backbone interact. energy: 2.033 local terms energy: -169.933682 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -690.658192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.658192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.058192 (E_RNA) where: Base-Base interactions energy: -398.988 where: short stacking energy: -152.046 Base-Backbone interact. energy: 1.889 local terms energy: -163.958909 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -9.359 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -692.224313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.224313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.424313 (E_RNA) where: Base-Base interactions energy: -391.287 where: short stacking energy: -152.442 Base-Backbone interact. energy: 2.053 local terms energy: -175.190728 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -692.442522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.442522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.642522 (E_RNA) where: Base-Base interactions energy: -399.174 where: short stacking energy: -151.546 Base-Backbone interact. energy: 1.854 local terms energy: -167.322397 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -724.926414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.926414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.726414 (E_RNA) where: Base-Base interactions energy: -411.473 where: short stacking energy: -165.265 Base-Backbone interact. energy: 1.409 local terms energy: -181.663093 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -730.414376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.414376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.014376 (E_RNA) where: Base-Base interactions energy: -418.253 where: short stacking energy: -164.973 Base-Backbone interact. energy: 2.024 local terms energy: -182.784728 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: -131.400 (S_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: 158 Temperature: 1.000000 Total energy: -724.730415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.730415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.530415 (E_RNA) where: Base-Base interactions energy: -417.163 where: short stacking energy: -166.664 Base-Backbone interact. energy: 3.498 local terms energy: -177.865697 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -706.081188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.081188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881188 (E_RNA) where: Base-Base interactions energy: -396.318 where: short stacking energy: -156.914 Base-Backbone interact. energy: 2.021 local terms energy: -178.584441 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -716.001332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.001332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.001332 (E_RNA) where: Base-Base interactions energy: -418.702 where: short stacking energy: -157.456 Base-Backbone interact. energy: 2.019 local terms energy: -173.317951 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -9.582 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -43.983 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: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -711.213831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.213831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.013831 (E_RNA) where: Base-Base interactions energy: -406.619 where: short stacking energy: -158.490 Base-Backbone interact. energy: 2.200 local terms energy: -173.594172 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -10.464 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -689.211309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.211309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.411309 (E_RNA) where: Base-Base interactions energy: -401.233 where: short stacking energy: -154.170 Base-Backbone interact. energy: 1.869 local terms energy: -162.047473 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -701.601878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.601878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.401878 (E_RNA) where: Base-Base interactions energy: -402.967 where: short stacking energy: -156.705 Base-Backbone interact. energy: 2.026 local terms energy: -167.461002 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -694.835262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.835262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.035262 (E_RNA) where: Base-Base interactions energy: -396.144 where: short stacking energy: -151.440 Base-Backbone interact. energy: 1.886 local terms energy: -172.777275 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -689.050778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.050778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.250778 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -156.033 Base-Backbone interact. energy: 2.512 local terms energy: -166.631231 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -721.110864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.110864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.910864 (E_RNA) where: Base-Base interactions energy: -407.885 where: short stacking energy: -162.942 Base-Backbone interact. energy: 1.399 local terms energy: -181.425087 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -730.188648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.188648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.988648 (E_RNA) where: Base-Base interactions energy: -419.255 where: short stacking energy: -168.570 Base-Backbone interact. energy: 1.172 local terms energy: -178.905072 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: -133.200 (S_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: 159 Temperature: 1.000000 Total energy: -728.018656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.018656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.818656 (E_RNA) where: Base-Base interactions energy: -415.578 where: short stacking energy: -165.991 Base-Backbone interact. energy: 1.959 local terms energy: -181.200135 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: -133.200 (S_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: 159 Temperature: 1.050000 Total energy: -713.042176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.042176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.642176 (E_RNA) where: Base-Base interactions energy: -407.981 where: short stacking energy: -159.979 Base-Backbone interact. energy: 2.172 local terms energy: -175.833866 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -716.243040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.243040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.043040 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -160.105 Base-Backbone interact. energy: 1.623 local terms energy: -178.139908 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -700.617785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.617785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.417785 (E_RNA) where: Base-Base interactions energy: -399.142 where: short stacking energy: -156.379 Base-Backbone interact. energy: 2.106 local terms energy: -170.382048 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -10.514 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -697.574216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.574216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.774216 (E_RNA) where: Base-Base interactions energy: -401.726 where: short stacking energy: -161.852 Base-Backbone interact. energy: 2.391 local terms energy: -170.439563 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -696.242083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.242083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.242083 (E_RNA) where: Base-Base interactions energy: -399.307 where: short stacking energy: -152.946 Base-Backbone interact. energy: 3.671 local terms energy: -174.606566 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -29.021 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -706.187928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.187928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.387928 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -158.561 Base-Backbone interact. energy: 2.152 local terms energy: -174.536090 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -687.797008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.797008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.197008 (E_RNA) where: Base-Base interactions energy: -390.745 where: short stacking energy: -147.403 Base-Backbone interact. energy: 1.516 local terms energy: -168.968009 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -728.103264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.103264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.903264 (E_RNA) where: Base-Base interactions energy: -417.253 where: short stacking energy: -166.142 Base-Backbone interact. energy: 1.679 local terms energy: -179.329888 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -10.622 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: -133.200 (S_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: 160 Temperature: 0.950000 Total energy: -718.913253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.913253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.713253 (E_RNA) where: Base-Base interactions energy: -413.748 where: short stacking energy: -163.687 Base-Backbone interact. energy: 2.053 local terms energy: -174.017724 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: -133.200 (S_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: 160 Temperature: 1.000000 Total energy: -717.429089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.429089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.229089 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -164.817 Base-Backbone interact. energy: 1.984 local terms energy: -174.170252 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: -133.200 (S_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: 160 Temperature: 1.050000 Total energy: -717.880862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.880862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.480862 (E_RNA) where: Base-Base interactions energy: -412.777 where: short stacking energy: -162.818 Base-Backbone interact. energy: 2.147 local terms energy: -175.851060 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -710.557335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.557335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.357335 (E_RNA) where: Base-Base interactions energy: -406.369 where: short stacking energy: -160.472 Base-Backbone interact. energy: 2.045 local terms energy: -173.033312 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -706.598483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.598483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.398483 (E_RNA) where: Base-Base interactions energy: -400.103 where: short stacking energy: -152.772 Base-Backbone interact. energy: 1.886 local terms energy: -175.181600 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: -133.200 (S_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: -692.214735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.214735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.414735 (E_RNA) where: Base-Base interactions energy: -397.151 where: short stacking energy: -151.298 Base-Backbone interact. energy: 2.037 local terms energy: -169.299928 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -699.871968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.871968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.271968 (E_RNA) where: Base-Base interactions energy: -395.281 where: short stacking energy: -153.444 Base-Backbone interact. energy: 2.057 local terms energy: -177.047939 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -688.657684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.657684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.457684 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -156.893 Base-Backbone interact. energy: 2.224 local terms energy: -166.366216 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: -133.200 (S_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: 160 Temperature: 1.350000 Total energy: -691.537253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.537253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.737253 (E_RNA) where: Base-Base interactions energy: -397.943 where: short stacking energy: -153.616 Base-Backbone interact. energy: 1.328 local terms energy: -167.122746 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -11.219 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -726.748287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.748287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.548287 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -164.485 Base-Backbone interact. energy: 1.035 local terms energy: -180.218336 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: -133.200 (S_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: 161 Temperature: 0.950000 Total energy: -709.643901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.643901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.843901 (E_RNA) where: Base-Base interactions energy: -409.715 where: short stacking energy: -164.000 Base-Backbone interact. energy: 2.209 local terms energy: -174.337922 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -709.787426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.787426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.387426 (E_RNA) where: Base-Base interactions energy: -401.421 where: short stacking energy: -160.672 Base-Backbone interact. energy: 2.197 local terms energy: -179.163110 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -713.119549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.119549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.719549 (E_RNA) where: Base-Base interactions energy: -408.641 where: short stacking energy: -160.780 Base-Backbone interact. energy: 1.961 local terms energy: -175.039587 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -709.684818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.684818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.284818 (E_RNA) where: Base-Base interactions energy: -407.601 where: short stacking energy: -156.697 Base-Backbone interact. energy: 0.226 local terms energy: -170.910125 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -10.063 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -709.102502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.102502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.902502 (E_RNA) where: Base-Base interactions energy: -406.194 where: short stacking energy: -164.533 Base-Backbone interact. energy: 2.524 local terms energy: -172.231766 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: -133.200 (S_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: -697.956102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.956102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.956102 (E_RNA) where: Base-Base interactions energy: -401.986 where: short stacking energy: -154.381 Base-Backbone interact. energy: 1.928 local terms energy: -171.897558 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -30.206 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: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -707.202418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.202418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002418 (E_RNA) where: Base-Base interactions energy: -404.925 where: short stacking energy: -159.317 Base-Backbone interact. energy: 1.190 local terms energy: -170.267137 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: -133.200 (S_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: -704.463891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.463891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.663891 (E_RNA) where: Base-Base interactions energy: -398.930 where: short stacking energy: -161.801 Base-Backbone interact. energy: 2.199 local terms energy: -179.932838 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: -127.800 (S_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: 161 Temperature: 1.350000 Total energy: -691.883418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.883418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.283418 (E_RNA) where: Base-Base interactions energy: -397.887 where: short stacking energy: -151.293 Base-Backbone interact. energy: 2.034 local terms energy: -166.430869 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -709.655868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.655868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.855868 (E_RNA) where: Base-Base interactions energy: -407.609 where: short stacking energy: -161.939 Base-Backbone interact. energy: 2.574 local terms energy: -176.821523 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -723.896661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.896661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.696661 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.479 local terms energy: -180.121161 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: -133.200 (S_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: -714.335129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.335129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.935129 (E_RNA) where: Base-Base interactions energy: -411.591 where: short stacking energy: -156.607 Base-Backbone interact. energy: 2.093 local terms energy: -173.437281 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -710.266633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.266633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.866633 (E_RNA) where: Base-Base interactions energy: -402.043 where: short stacking energy: -163.600 Base-Backbone interact. energy: 2.049 local terms energy: -178.872530 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -708.225513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.225513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.025513 (E_RNA) where: Base-Base interactions energy: -409.035 where: short stacking energy: -157.697 Base-Backbone interact. energy: 1.833 local terms energy: -167.822921 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -706.633936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.633936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.433936 (E_RNA) where: Base-Base interactions energy: -402.466 where: short stacking energy: -154.065 Base-Backbone interact. energy: 2.044 local terms energy: -173.011822 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -703.630568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.630568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.430568 (E_RNA) where: Base-Base interactions energy: -395.199 where: short stacking energy: -146.585 Base-Backbone interact. energy: 1.927 local terms energy: -177.158658 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: -133.200 (S_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: -702.632097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.632097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.832097 (E_RNA) where: Base-Base interactions energy: -401.503 where: short stacking energy: -154.851 Base-Backbone interact. energy: 1.492 local terms energy: -174.820860 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -697.735817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.735817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.135817 (E_RNA) where: Base-Base interactions energy: -393.325 where: short stacking energy: -157.621 Base-Backbone interact. energy: 1.879 local terms energy: -176.690432 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -698.401564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.401564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.201564 (E_RNA) where: Base-Base interactions energy: -394.624 where: short stacking energy: -156.408 Base-Backbone interact. energy: 0.271 local terms energy: -170.849090 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: -133.200 (S_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: 163 Temperature: 0.900000 Total energy: -712.287430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.287430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.287430 (E_RNA) where: Base-Base interactions energy: -413.261 where: short stacking energy: -158.869 Base-Backbone interact. energy: 1.937 local terms energy: -174.963938 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -725.949470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.949470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.749470 (E_RNA) where: Base-Base interactions energy: -412.593 where: short stacking energy: -165.694 Base-Backbone interact. energy: 0.264 local terms energy: -180.421026 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: -133.200 (S_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: 163 Temperature: 1.000000 Total energy: -720.476700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.476700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.276700 (E_RNA) where: Base-Base interactions energy: -415.754 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.522 local terms energy: -171.000394 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -720.828373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.828373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.628373 (E_RNA) where: Base-Base interactions energy: -412.817 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.386 local terms energy: -174.425060 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -709.640731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.640731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.240731 (E_RNA) where: Base-Base interactions energy: -409.431 where: short stacking energy: -163.014 Base-Backbone interact. energy: 2.162 local terms energy: -170.972447 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -706.989127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.989127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.789127 (E_RNA) where: Base-Base interactions energy: -408.149 where: short stacking energy: -154.090 Base-Backbone interact. energy: 2.176 local terms energy: -167.815888 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -705.806675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.806675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.606675 (E_RNA) where: Base-Base interactions energy: -399.639 where: short stacking energy: -153.008 Base-Backbone interact. energy: 2.134 local terms energy: -175.102383 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: -133.200 (S_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: 163 Temperature: 1.250000 Total energy: -705.411412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.411412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.211412 (E_RNA) where: Base-Base interactions energy: -408.521 where: short stacking energy: -152.577 Base-Backbone interact. energy: 1.582 local terms energy: -165.272109 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -8.190 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: -133.200 (S_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: 163 Temperature: 1.300000 Total energy: -701.484276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.484276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.284276 (E_RNA) where: Base-Base interactions energy: -405.174 where: short stacking energy: -155.445 Base-Backbone interact. energy: 6.917 local terms energy: -170.027687 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: -133.200 (S_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: -698.136954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.136954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.336954 (E_RNA) where: Base-Base interactions energy: -408.605 where: short stacking energy: -164.536 Base-Backbone interact. energy: 2.157 local terms energy: -163.889398 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -10.734 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -728.438195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.438195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.238195 (E_RNA) where: Base-Base interactions energy: -415.218 where: short stacking energy: -166.035 Base-Backbone interact. energy: 1.786 local terms energy: -181.806578 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: -133.200 (S_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: 164 Temperature: 0.950000 Total energy: -710.878117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.878117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.878117 (E_RNA) where: Base-Base interactions energy: -413.055 where: short stacking energy: -159.104 Base-Backbone interact. energy: 2.713 local terms energy: -174.536820 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -717.162781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.162781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.762781 (E_RNA) where: Base-Base interactions energy: -414.442 where: short stacking energy: -164.302 Base-Backbone interact. energy: 1.937 local terms energy: -173.258113 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -722.236877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.236877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.036877 (E_RNA) where: Base-Base interactions energy: -411.250 where: short stacking energy: -165.373 Base-Backbone interact. energy: 3.890 local terms energy: -181.677338 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -712.895887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.895887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.095887 (E_RNA) where: Base-Base interactions energy: -405.736 where: short stacking energy: -161.639 Base-Backbone interact. energy: 2.037 local terms energy: -181.396429 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -707.225608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.225608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.825608 (E_RNA) where: Base-Base interactions energy: -400.890 where: short stacking energy: -160.907 Base-Backbone interact. energy: 4.188 local terms energy: -179.123809 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -712.174925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.174925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974925 (E_RNA) where: Base-Base interactions energy: -407.159 where: short stacking energy: -158.393 Base-Backbone interact. energy: 1.930 local terms energy: -173.745991 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: -133.200 (S_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: 164 Temperature: 1.250000 Total energy: -705.222674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.222674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.022674 (E_RNA) where: Base-Base interactions energy: -401.984 where: short stacking energy: -157.960 Base-Backbone interact. energy: 2.049 local terms energy: -172.087820 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -6.881 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: -133.200 (S_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: 164 Temperature: 1.300000 Total energy: -702.980818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.980818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.180818 (E_RNA) where: Base-Base interactions energy: -401.613 where: short stacking energy: -150.299 Base-Backbone interact. energy: 0.711 local terms energy: -174.278661 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -11.834 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -690.965973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.965973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.965973 (E_RNA) where: Base-Base interactions energy: -407.052 where: short stacking energy: -159.517 Base-Backbone interact. energy: 1.504 local terms energy: -159.418543 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -7.875 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -721.852725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.852725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.252725 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -167.004 Base-Backbone interact. energy: 1.846 local terms energy: -180.212666 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: -129.600 (S_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: 165 Temperature: 0.950000 Total energy: -702.655793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.655793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.655793 (E_RNA) where: Base-Base interactions energy: -409.750 where: short stacking energy: -153.717 Base-Backbone interact. energy: 1.517 local terms energy: -168.422073 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -708.144117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.144117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.344117 (E_RNA) where: Base-Base interactions energy: -409.468 where: short stacking energy: -154.806 Base-Backbone interact. energy: 1.963 local terms energy: -172.838299 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: -127.800 (S_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: 165 Temperature: 1.050000 Total energy: -719.807886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.807886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.607886 (E_RNA) where: Base-Base interactions energy: -407.662 where: short stacking energy: -160.946 Base-Backbone interact. energy: 2.043 local terms energy: -180.988367 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: -133.200 (S_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: 165 Temperature: 1.100000 Total energy: -701.517113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.517113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.717113 (E_RNA) where: Base-Base interactions energy: -401.455 where: short stacking energy: -156.756 Base-Backbone interact. energy: 1.999 local terms energy: -174.260543 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -712.789991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.789991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.589991 (E_RNA) where: Base-Base interactions energy: -407.228 where: short stacking energy: -158.834 Base-Backbone interact. energy: 1.555 local terms energy: -173.916644 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -44.970 Dist. restrs. and SS energy: -133.200 (S_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: 165 Temperature: 1.200000 Total energy: -716.508692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.508692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.308692 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -161.036 Base-Backbone interact. energy: 1.736 local terms energy: -172.428912 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -709.437129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.437129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.237129 (E_RNA) where: Base-Base interactions energy: -404.257 where: short stacking energy: -162.347 Base-Backbone interact. energy: 1.934 local terms energy: -173.913400 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: -133.200 (S_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: 165 Temperature: 1.300000 Total energy: -695.269328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.269328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.069328 (E_RNA) where: Base-Base interactions energy: -398.747 where: short stacking energy: -151.268 Base-Backbone interact. energy: 2.033 local terms energy: -165.355925 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -693.943283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.943283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.143283 (E_RNA) where: Base-Base interactions energy: -398.814 where: short stacking energy: -148.986 Base-Backbone interact. energy: 2.695 local terms energy: -170.024197 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -708.764894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.764894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.964894 (E_RNA) where: Base-Base interactions energy: -407.441 where: short stacking energy: -156.867 Base-Backbone interact. energy: 0.924 local terms energy: -174.448346 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -719.394858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.394858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.194858 (E_RNA) where: Base-Base interactions energy: -414.060 where: short stacking energy: -162.496 Base-Backbone interact. energy: 2.736 local terms energy: -174.870457 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: -133.200 (S_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: 166 Temperature: 1.000000 Total energy: -720.343183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.343183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.143183 (E_RNA) where: Base-Base interactions energy: -412.431 where: short stacking energy: -164.000 Base-Backbone interact. energy: 1.910 local terms energy: -176.622280 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -718.834534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.834534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.634534 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -154.135 Base-Backbone interact. energy: 1.837 local terms energy: -169.236611 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -709.973738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.973738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.773738 (E_RNA) where: Base-Base interactions energy: -400.096 where: short stacking energy: -155.505 Base-Backbone interact. energy: 1.796 local terms energy: -178.473152 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: -133.200 (S_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: 166 Temperature: 1.150000 Total energy: -692.965426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.965426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.965426 (E_RNA) where: Base-Base interactions energy: -399.151 where: short stacking energy: -145.592 Base-Backbone interact. energy: 2.219 local terms energy: -170.033257 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -41.327 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: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -711.000454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.000454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.800454 (E_RNA) where: Base-Base interactions energy: -402.882 where: short stacking energy: -156.534 Base-Backbone interact. energy: 2.084 local terms energy: -177.002802 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -694.729027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.729027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.529027 (E_RNA) where: Base-Base interactions energy: -401.518 where: short stacking energy: -152.169 Base-Backbone interact. energy: 1.729 local terms energy: -170.739676 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -698.305166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.305166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.305166 (E_RNA) where: Base-Base interactions energy: -408.064 where: short stacking energy: -159.316 Base-Backbone interact. energy: 1.552 local terms energy: -165.792707 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -10.509 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -26.933 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: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -688.968869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.968869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.168869 (E_RNA) where: Base-Base interactions energy: -394.838 where: short stacking energy: -154.671 Base-Backbone interact. energy: 1.353 local terms energy: -167.683851 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -8.764 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -718.064968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.064968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.264968 (E_RNA) where: Base-Base interactions energy: -412.921 where: short stacking energy: -156.262 Base-Backbone interact. energy: 1.741 local terms energy: -179.084756 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -722.123101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.123101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.923101 (E_RNA) where: Base-Base interactions energy: -411.527 where: short stacking energy: -163.970 Base-Backbone interact. energy: 2.114 local terms energy: -179.509715 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -716.436335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.436335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.236335 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -166.504 Base-Backbone interact. energy: 2.128 local terms energy: -168.569577 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -705.127136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.127136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.327136 (E_RNA) where: Base-Base interactions energy: -406.332 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.364 local terms energy: -170.631144 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -717.442844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.442844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.242844 (E_RNA) where: Base-Base interactions energy: -411.400 where: short stacking energy: -158.728 Base-Backbone interact. energy: 2.051 local terms energy: -174.894540 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: -133.200 (S_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: 167 Temperature: 1.150000 Total energy: -697.597894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.597894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.197894 (E_RNA) where: Base-Base interactions energy: -401.295 where: short stacking energy: -158.747 Base-Backbone interact. energy: 2.032 local terms energy: -166.935231 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -9.942 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -701.688913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.688913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.088913 (E_RNA) where: Base-Base interactions energy: -400.967 where: short stacking energy: -156.393 Base-Backbone interact. energy: 3.430 local terms energy: -174.551919 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -700.593171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.593171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.593171 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -149.937 Base-Backbone interact. energy: 2.327 local terms energy: -172.509092 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -27.625 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: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -702.967012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.967012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.167012 (E_RNA) where: Base-Base interactions energy: -403.742 where: short stacking energy: -154.400 Base-Backbone interact. energy: 1.787 local terms energy: -173.211769 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: -127.800 (S_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: 167 Temperature: 1.350000 Total energy: -709.064041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.064041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.664041 (E_RNA) where: Base-Base interactions energy: -405.230 where: short stacking energy: -162.525 Base-Backbone interact. energy: 2.484 local terms energy: -174.917833 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: -131.400 (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: 168 Temperature: 0.900000 Total energy: -722.745722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.745722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.545722 (E_RNA) where: Base-Base interactions energy: -411.977 where: short stacking energy: -162.904 Base-Backbone interact. energy: 0.958 local terms energy: -178.526794 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: -133.200 (S_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: 168 Temperature: 0.950000 Total energy: -714.459414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.459414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.659414 (E_RNA) where: Base-Base interactions energy: -411.078 where: short stacking energy: -162.025 Base-Backbone interact. energy: 2.039 local terms energy: -177.621157 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -716.506044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.506044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.106044 (E_RNA) where: Base-Base interactions energy: -412.389 where: short stacking energy: -162.447 Base-Backbone interact. energy: 2.015 local terms energy: -174.731454 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -706.862333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.862333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.862333 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -155.577 Base-Backbone interact. energy: 2.006 local terms energy: -174.513631 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -27.485 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: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -707.986089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.986089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.586089 (E_RNA) where: Base-Base interactions energy: -405.679 where: short stacking energy: -160.298 Base-Backbone interact. energy: 1.885 local terms energy: -172.792910 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -708.438219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.438219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.238219 (E_RNA) where: Base-Base interactions energy: -409.112 where: short stacking energy: -162.904 Base-Backbone interact. energy: 0.837 local terms energy: -166.962518 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -6.514 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -699.258462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.258462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.458462 (E_RNA) where: Base-Base interactions energy: -398.056 where: short stacking energy: -153.165 Base-Backbone interact. energy: 1.118 local terms energy: -174.520688 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: -127.800 (S_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: 168 Temperature: 1.250000 Total energy: -702.763292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.763292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.563292 (E_RNA) where: Base-Base interactions energy: -396.788 where: short stacking energy: -154.988 Base-Backbone interact. energy: 2.196 local terms energy: -174.971008 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: -133.200 (S_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: 168 Temperature: 1.300000 Total energy: -704.190078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.190078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.990078 (E_RNA) where: Base-Base interactions energy: -404.481 where: short stacking energy: -157.157 Base-Backbone interact. energy: 2.056 local terms energy: -168.565323 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: -133.200 (S_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: -694.269421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.269421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.069421 (E_RNA) where: Base-Base interactions energy: -402.108 where: short stacking energy: -147.079 Base-Backbone interact. energy: 2.080 local terms energy: -161.041611 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -722.556868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.556868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.356868 (E_RNA) where: Base-Base interactions energy: -417.842 where: short stacking energy: -162.287 Base-Backbone interact. energy: 1.905 local terms energy: -173.419663 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -728.087801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.087801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.887801 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -164.164 Base-Backbone interact. energy: 1.629 local terms energy: -179.726871 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: -133.200 (S_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: 169 Temperature: 1.000000 Total energy: -716.316390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.316390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116390 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -152.635 Base-Backbone interact. energy: 1.668 local terms energy: -176.177232 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -11.582 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: -133.200 (S_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: 169 Temperature: 1.050000 Total energy: -710.171780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.171780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.771780 (E_RNA) where: Base-Base interactions energy: -404.493 where: short stacking energy: -160.474 Base-Backbone interact. energy: 2.112 local terms energy: -176.391256 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -12.013 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -704.240527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.240527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.440527 (E_RNA) where: Base-Base interactions energy: -401.098 where: short stacking energy: -159.495 Base-Backbone interact. energy: 2.227 local terms energy: -177.569647 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -11.378 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: -127.800 (S_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: 169 Temperature: 1.150000 Total energy: -704.486034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.486034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.686034 (E_RNA) where: Base-Base interactions energy: -400.745 where: short stacking energy: -153.754 Base-Backbone interact. energy: 1.961 local terms energy: -177.902647 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -694.709803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.709803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.509803 (E_RNA) where: Base-Base interactions energy: -391.011 where: short stacking energy: -151.189 Base-Backbone interact. energy: 2.062 local terms energy: -172.560705 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: -133.200 (S_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: 169 Temperature: 1.250000 Total energy: -695.493319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.493319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.293319 (E_RNA) where: Base-Base interactions energy: -393.874 where: short stacking energy: -153.453 Base-Backbone interact. energy: 1.677 local terms energy: -170.096606 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: -133.200 (S_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: 169 Temperature: 1.300000 Total energy: -694.913306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.913306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113306 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -147.259 Base-Backbone interact. energy: 0.995 local terms energy: -171.832108 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: -127.800 (S_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: -699.081911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.081911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.881911 (E_RNA) where: Base-Base interactions energy: -398.520 where: short stacking energy: -157.652 Base-Backbone interact. energy: 1.849 local terms energy: -169.210946 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -725.007869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.007869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.807869 (E_RNA) where: Base-Base interactions energy: -410.649 where: short stacking energy: -164.432 Base-Backbone interact. energy: 1.030 local terms energy: -182.188614 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -728.675944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.675944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.475944 (E_RNA) where: Base-Base interactions energy: -414.835 where: short stacking energy: -160.820 Base-Backbone interact. energy: 2.108 local terms energy: -182.748548 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -720.757077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.757077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.357077 (E_RNA) where: Base-Base interactions energy: -409.812 where: short stacking energy: -165.049 Base-Backbone interact. energy: 2.077 local terms energy: -181.621362 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -722.764454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.764454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.564454 (E_RNA) where: Base-Base interactions energy: -412.794 where: short stacking energy: -165.574 Base-Backbone interact. energy: 1.768 local terms energy: -178.537717 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: -133.200 (S_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: 170 Temperature: 1.100000 Total energy: -714.055298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.055298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.855298 (E_RNA) where: Base-Base interactions energy: -402.042 where: short stacking energy: -155.915 Base-Backbone interact. energy: 1.572 local terms energy: -180.385027 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -707.947999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.947999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.547999 (E_RNA) where: Base-Base interactions energy: -406.833 where: short stacking energy: -166.055 Base-Backbone interact. energy: 2.036 local terms energy: -171.750978 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: -131.400 (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: 170 Temperature: 1.200000 Total energy: -711.101997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.101997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.901997 (E_RNA) where: Base-Base interactions energy: -404.610 where: short stacking energy: -157.003 Base-Backbone interact. energy: 0.679 local terms energy: -173.971059 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: -133.200 (S_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: 170 Temperature: 1.250000 Total energy: -689.731693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.731693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.931693 (E_RNA) where: Base-Base interactions energy: -389.956 where: short stacking energy: -148.198 Base-Backbone interact. energy: 2.131 local terms energy: -174.106376 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -694.548900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.548900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.748900 (E_RNA) where: Base-Base interactions energy: -398.533 where: short stacking energy: -153.166 Base-Backbone interact. energy: 2.062 local terms energy: -170.277937 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -11.306 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: -127.800 (S_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: 170 Temperature: 1.350000 Total energy: -689.841616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.841616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.641616 (E_RNA) where: Base-Base interactions energy: -387.578 where: short stacking energy: -145.634 Base-Backbone interact. energy: 2.082 local terms energy: -171.145150 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -724.669409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.669409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.469409 (E_RNA) where: Base-Base interactions energy: -412.674 where: short stacking energy: -165.728 Base-Backbone interact. energy: 2.088 local terms energy: -180.883747 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -722.786691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.786691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.586691 (E_RNA) where: Base-Base interactions energy: -411.900 where: short stacking energy: -161.751 Base-Backbone interact. energy: 1.643 local terms energy: -179.329028 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -10.936 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -720.746991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.746991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346991 (E_RNA) where: Base-Base interactions energy: -414.142 where: short stacking energy: -164.955 Base-Backbone interact. energy: 2.572 local terms energy: -177.777108 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -703.402231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.402231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.602231 (E_RNA) where: Base-Base interactions energy: -401.405 where: short stacking energy: -151.251 Base-Backbone interact. energy: 1.720 local terms energy: -175.916786 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -720.870347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.870347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.670347 (E_RNA) where: Base-Base interactions energy: -414.628 where: short stacking energy: -162.811 Base-Backbone interact. energy: 1.909 local terms energy: -174.952077 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: -133.200 (S_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: 171 Temperature: 1.150000 Total energy: -694.760463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.760463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.960463 (E_RNA) where: Base-Base interactions energy: -395.183 where: short stacking energy: -157.404 Base-Backbone interact. energy: 2.160 local terms energy: -173.937672 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -696.852244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.852244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.052244 (E_RNA) where: Base-Base interactions energy: -396.019 where: short stacking energy: -154.561 Base-Backbone interact. energy: 1.328 local terms energy: -174.361086 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -694.828669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.828669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.028669 (E_RNA) where: Base-Base interactions energy: -398.447 where: short stacking energy: -157.038 Base-Backbone interact. energy: 0.857 local terms energy: -169.438101 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -10.922 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -694.124126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.124126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.124126 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -156.506 Base-Backbone interact. energy: 2.998 local terms energy: -171.763633 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -10.947 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -26.442 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: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -690.924807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.924807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.124807 (E_RNA) where: Base-Base interactions energy: -395.764 where: short stacking energy: -157.691 Base-Backbone interact. energy: 2.233 local terms energy: -169.594241 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -10.072 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -718.976903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.976903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.776903 (E_RNA) where: Base-Base interactions energy: -405.209 where: short stacking energy: -158.937 Base-Backbone interact. energy: 2.162 local terms energy: -182.730396 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -722.710442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.710442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.510442 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.267 local terms energy: -176.669211 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -714.911042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.911042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.711042 (E_RNA) where: Base-Base interactions energy: -407.675 where: short stacking energy: -167.252 Base-Backbone interact. energy: 2.162 local terms energy: -176.197983 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -11.953 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: -133.200 (S_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: 172 Temperature: 1.050000 Total energy: -713.357416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.357416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.157416 (E_RNA) where: Base-Base interactions energy: -403.571 where: short stacking energy: -161.722 Base-Backbone interact. energy: 2.024 local terms energy: -178.609824 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -704.476540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.476540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.676540 (E_RNA) where: Base-Base interactions energy: -399.309 where: short stacking energy: -157.037 Base-Backbone interact. energy: 0.735 local terms energy: -178.102046 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -710.804982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.804982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.604982 (E_RNA) where: Base-Base interactions energy: -407.665 where: short stacking energy: -160.884 Base-Backbone interact. energy: 4.831 local terms energy: -174.770057 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: -133.200 (S_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: 172 Temperature: 1.200000 Total energy: -707.740647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.740647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.540647 (E_RNA) where: Base-Base interactions energy: -400.798 where: short stacking energy: -156.858 Base-Backbone interact. energy: 2.013 local terms energy: -175.754833 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -688.572209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.572209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772209 (E_RNA) where: Base-Base interactions energy: -392.028 where: short stacking energy: -156.907 Base-Backbone interact. energy: 1.868 local terms energy: -170.612754 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -689.469089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.469089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.669089 (E_RNA) where: Base-Base interactions energy: -399.522 where: short stacking energy: -156.638 Base-Backbone interact. energy: 1.908 local terms energy: -164.055037 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -9.779 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -690.154774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.154774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.354774 (E_RNA) where: Base-Base interactions energy: -402.739 where: short stacking energy: -156.038 Base-Backbone interact. energy: 4.160 local terms energy: -163.775481 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -12.263 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -718.058504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.058504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.858504 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -164.778 Base-Backbone interact. energy: 1.993 local terms energy: -180.724362 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: -133.200 (S_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: 173 Temperature: 0.950000 Total energy: -719.190460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.190460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.990460 (E_RNA) where: Base-Base interactions energy: -407.297 where: short stacking energy: -158.652 Base-Backbone interact. energy: 0.265 local terms energy: -178.958284 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -717.498584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.498584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.298584 (E_RNA) where: Base-Base interactions energy: -408.919 where: short stacking energy: -165.178 Base-Backbone interact. energy: 1.772 local terms energy: -177.151155 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: -133.200 (S_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: 173 Temperature: 1.050000 Total energy: -715.212152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.212152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.812152 (E_RNA) where: Base-Base interactions energy: -407.884 where: short stacking energy: -161.344 Base-Backbone interact. energy: 1.945 local terms energy: -177.873460 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -703.081172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.081172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.081172 (E_RNA) where: Base-Base interactions energy: -404.581 where: short stacking energy: -157.415 Base-Backbone interact. energy: 0.773 local terms energy: -173.273533 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -42.637 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: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -702.832173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.832173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.432173 (E_RNA) where: Base-Base interactions energy: -400.183 where: short stacking energy: -155.255 Base-Backbone interact. energy: 2.763 local terms energy: -174.012646 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -701.783174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.783174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.983174 (E_RNA) where: Base-Base interactions energy: -402.157 where: short stacking energy: -162.346 Base-Backbone interact. energy: 2.663 local terms energy: -174.488975 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: -127.800 (S_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: 173 Temperature: 1.250000 Total energy: -710.080157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.080157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.880157 (E_RNA) where: Base-Base interactions energy: -406.982 where: short stacking energy: -156.206 Base-Backbone interact. energy: 0.720 local terms energy: -170.617705 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: -133.200 (S_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: -688.238800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.238800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.438800 (E_RNA) where: Base-Base interactions energy: -398.394 where: short stacking energy: -148.899 Base-Backbone interact. energy: 0.299 local terms energy: -162.344109 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -700.464074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.464074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.264074 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -151.991 Base-Backbone interact. energy: 1.415 local terms energy: -166.566369 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -6.236 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: -133.200 (S_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: 174 Temperature: 0.900000 Total energy: -722.634920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.634920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.434920 (E_RNA) where: Base-Base interactions energy: -411.670 where: short stacking energy: -164.156 Base-Backbone interact. energy: 2.058 local terms energy: -179.823395 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -719.264461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.264461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.864461 (E_RNA) where: Base-Base interactions energy: -407.190 where: short stacking energy: -163.767 Base-Backbone interact. energy: 2.134 local terms energy: -182.808449 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: -131.400 (S_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: 174 Temperature: 1.000000 Total energy: -719.719417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.719417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.519417 (E_RNA) where: Base-Base interactions energy: -411.156 where: short stacking energy: -161.368 Base-Backbone interact. energy: 2.010 local terms energy: -177.372846 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -709.963190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.963190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.763190 (E_RNA) where: Base-Base interactions energy: -405.886 where: short stacking energy: -158.930 Base-Backbone interact. energy: 2.792 local terms energy: -173.669096 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -699.487182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.487182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.687182 (E_RNA) where: Base-Base interactions energy: -398.203 where: short stacking energy: -153.934 Base-Backbone interact. energy: 0.939 local terms energy: -174.423812 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -707.018893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.018893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.818893 (E_RNA) where: Base-Base interactions energy: -401.329 where: short stacking energy: -154.048 Base-Backbone interact. energy: 2.111 local terms energy: -174.601549 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -706.317703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.317703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.917703 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -155.979 Base-Backbone interact. energy: 3.116 local terms energy: -170.965245 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -10.763 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -698.968259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.968259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.768259 (E_RNA) where: Base-Base interactions energy: -398.455 where: short stacking energy: -149.674 Base-Backbone interact. energy: 2.405 local terms energy: -169.717887 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -706.591041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.591041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.991041 (E_RNA) where: Base-Base interactions energy: -405.599 where: short stacking energy: -154.510 Base-Backbone interact. energy: 2.353 local terms energy: -173.744846 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: -129.600 (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: 174 Temperature: 1.350000 Total energy: -686.712298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.712298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.712298 (E_RNA) where: Base-Base interactions energy: -392.056 where: short stacking energy: -147.303 Base-Backbone interact. energy: 2.063 local terms energy: -170.718959 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -40.268 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: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -716.109668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.109668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.909668 (E_RNA) where: Base-Base interactions energy: -407.491 where: short stacking energy: -161.678 Base-Backbone interact. energy: 2.021 local terms energy: -177.439884 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: -133.200 (S_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: 175 Temperature: 0.950000 Total energy: -723.405258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.405258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.205258 (E_RNA) where: Base-Base interactions energy: -414.010 where: short stacking energy: -165.029 Base-Backbone interact. energy: 2.624 local terms energy: -178.819776 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -712.463002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.463002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263002 (E_RNA) where: Base-Base interactions energy: -404.087 where: short stacking energy: -159.562 Base-Backbone interact. energy: 1.964 local terms energy: -177.139756 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: -133.200 (S_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: 175 Temperature: 1.050000 Total energy: -704.636098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.636098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.836098 (E_RNA) where: Base-Base interactions energy: -405.421 where: short stacking energy: -155.271 Base-Backbone interact. energy: 2.008 local terms energy: -173.423135 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -696.205478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.205478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.405478 (E_RNA) where: Base-Base interactions energy: -400.498 where: short stacking energy: -150.031 Base-Backbone interact. energy: 2.134 local terms energy: -170.041520 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -714.677065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.677065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.477065 (E_RNA) where: Base-Base interactions energy: -403.482 where: short stacking energy: -159.003 Base-Backbone interact. energy: 2.084 local terms energy: -180.078688 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -698.178996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.178996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.378996 (E_RNA) where: Base-Base interactions energy: -400.633 where: short stacking energy: -152.328 Base-Backbone interact. energy: 2.488 local terms energy: -172.234174 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -687.514123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.514123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.514123 (E_RNA) where: Base-Base interactions energy: -395.888 where: short stacking energy: -151.669 Base-Backbone interact. energy: 2.593 local terms energy: -168.219328 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -39.113 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: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -658.692804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.692804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.092804 (E_RNA) where: Base-Base interactions energy: -376.977 where: short stacking energy: -146.973 Base-Backbone interact. energy: 4.602 local terms energy: -165.717616 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -39.536 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: 175 Temperature: 1.350000 Total energy: -674.244910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.244910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.244910 (E_RNA) where: Base-Base interactions energy: -383.175 where: short stacking energy: -146.026 Base-Backbone interact. energy: 2.033 local terms energy: -167.103224 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -10.847 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -723.877656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.877656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.677656 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -164.818 Base-Backbone interact. energy: 2.106 local terms energy: -176.560961 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: -133.200 (S_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: 176 Temperature: 0.950000 Total energy: -717.732246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.732246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.532246 (E_RNA) where: Base-Base interactions energy: -409.904 where: short stacking energy: -154.643 Base-Backbone interact. energy: 2.064 local terms energy: -176.692564 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -712.871633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.871633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.271633 (E_RNA) where: Base-Base interactions energy: -402.152 where: short stacking energy: -161.311 Base-Backbone interact. energy: 1.962 local terms energy: -183.081281 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -705.228770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.228770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.628770 (E_RNA) where: Base-Base interactions energy: -399.761 where: short stacking energy: -158.581 Base-Backbone interact. energy: 1.602 local terms energy: -177.469107 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -709.100838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.100838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.900838 (E_RNA) where: Base-Base interactions energy: -404.307 where: short stacking energy: -158.019 Base-Backbone interact. energy: 1.833 local terms energy: -173.426105 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -9.600 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: -133.200 (S_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: -703.376983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.376983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.576983 (E_RNA) where: Base-Base interactions energy: -406.102 where: short stacking energy: -162.023 Base-Backbone interact. energy: 1.027 local terms energy: -170.502394 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -697.930066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.930066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.130066 (E_RNA) where: Base-Base interactions energy: -398.830 where: short stacking energy: -152.935 Base-Backbone interact. energy: 1.467 local terms energy: -172.767804 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -696.232893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.232893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.432893 (E_RNA) where: Base-Base interactions energy: -399.024 where: short stacking energy: -152.637 Base-Backbone interact. energy: 1.036 local terms energy: -170.444618 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -695.510545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.510545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.310545 (E_RNA) where: Base-Base interactions energy: -394.654 where: short stacking energy: -155.609 Base-Backbone interact. energy: 2.040 local terms energy: -169.695838 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -8.192 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -681.099606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.099606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.299606 (E_RNA) where: Base-Base interactions energy: -391.960 where: short stacking energy: -155.984 Base-Backbone interact. energy: 2.099 local terms energy: -163.438513 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -10.986 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -728.671697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.671697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.071697 (E_RNA) where: Base-Base interactions energy: -419.595 where: short stacking energy: -168.462 Base-Backbone interact. energy: 2.095 local terms energy: -181.571598 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -715.485449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.485449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.485449 (E_RNA) where: Base-Base interactions energy: -416.605 where: short stacking energy: -161.243 Base-Backbone interact. energy: 1.892 local terms energy: -174.772782 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -10.563 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -30.436 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: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -722.833885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.833885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.633885 (E_RNA) where: Base-Base interactions energy: -417.436 where: short stacking energy: -168.020 Base-Backbone interact. energy: 2.040 local terms energy: -174.238233 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -11.730 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -718.973798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.973798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.773798 (E_RNA) where: Base-Base interactions energy: -412.646 where: short stacking energy: -161.222 Base-Backbone interact. energy: 1.891 local terms energy: -175.018112 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -699.059234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.059234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.259234 (E_RNA) where: Base-Base interactions energy: -403.065 where: short stacking energy: -158.254 Base-Backbone interact. energy: 0.080 local terms energy: -168.273818 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -705.316351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.316351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.316351 (E_RNA) where: Base-Base interactions energy: -405.640 where: short stacking energy: -158.791 Base-Backbone interact. energy: 1.824 local terms energy: -175.500429 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -46.446 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: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -698.524708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.524708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.724708 (E_RNA) where: Base-Base interactions energy: -397.460 where: short stacking energy: -159.242 Base-Backbone interact. energy: 2.075 local terms energy: -175.339790 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -705.455897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.455897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.455897 (E_RNA) where: Base-Base interactions energy: -404.018 where: short stacking energy: -160.858 Base-Backbone interact. energy: 1.950 local terms energy: -177.388013 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -48.668 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: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -700.661341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.661341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.661341 (E_RNA) where: Base-Base interactions energy: -403.748 where: short stacking energy: -153.811 Base-Backbone interact. energy: 2.026 local terms energy: -172.939137 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -10.549 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -32.015 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: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -698.107484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.107484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107484 (E_RNA) where: Base-Base interactions energy: -406.124 where: short stacking energy: -154.837 Base-Backbone interact. energy: 2.106 local terms energy: -168.089004 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -721.693846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.693846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.293846 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -163.773 Base-Backbone interact. energy: 1.962 local terms energy: -181.277670 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -725.031812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.031812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.631812 (E_RNA) where: Base-Base interactions energy: -415.947 where: short stacking energy: -162.163 Base-Backbone interact. energy: 1.899 local terms energy: -179.584127 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -715.574928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.574928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.374928 (E_RNA) where: Base-Base interactions energy: -408.135 where: short stacking energy: -159.424 Base-Backbone interact. energy: 1.738 local terms energy: -175.977795 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: -133.200 (S_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: 178 Temperature: 1.050000 Total energy: -711.498704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.498704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.298704 (E_RNA) where: Base-Base interactions energy: -402.972 where: short stacking energy: -161.087 Base-Backbone interact. energy: 1.991 local terms energy: -177.317655 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -704.129886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.129886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.329886 (E_RNA) where: Base-Base interactions energy: -404.644 where: short stacking energy: -161.480 Base-Backbone interact. energy: 2.141 local terms energy: -173.826533 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -708.325591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.325591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.925591 (E_RNA) where: Base-Base interactions energy: -404.207 where: short stacking energy: -157.849 Base-Backbone interact. energy: 1.960 local terms energy: -174.678844 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: -131.400 (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: 178 Temperature: 1.200000 Total energy: -699.269084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.269084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.469084 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -157.339 Base-Backbone interact. energy: 2.015 local terms energy: -167.713711 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: -127.800 (S_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: 178 Temperature: 1.250000 Total energy: -700.644255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.644255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.844255 (E_RNA) where: Base-Base interactions energy: -403.025 where: short stacking energy: -158.603 Base-Backbone interact. energy: 1.602 local terms energy: -171.421295 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -701.279411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.279411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.479411 (E_RNA) where: Base-Base interactions energy: -410.660 where: short stacking energy: -157.146 Base-Backbone interact. energy: 1.896 local terms energy: -164.716110 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -693.506353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.506353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.706353 (E_RNA) where: Base-Base interactions energy: -398.414 where: short stacking energy: -151.820 Base-Backbone interact. energy: 2.032 local terms energy: -169.324511 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -716.662643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.662643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.262643 (E_RNA) where: Base-Base interactions energy: -405.629 where: short stacking energy: -163.224 Base-Backbone interact. energy: 2.306 local terms energy: -181.939339 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -721.509957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.509957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.309957 (E_RNA) where: Base-Base interactions energy: -412.986 where: short stacking energy: -160.616 Base-Backbone interact. energy: 2.289 local terms energy: -177.612769 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: -133.200 (S_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: 179 Temperature: 1.000000 Total energy: -715.740310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.740310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.540310 (E_RNA) where: Base-Base interactions energy: -409.670 where: short stacking energy: -163.553 Base-Backbone interact. energy: 1.998 local terms energy: -174.868180 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -8.967 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -713.701529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.701529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.501529 (E_RNA) where: Base-Base interactions energy: -402.393 where: short stacking energy: -155.892 Base-Backbone interact. energy: 2.036 local terms energy: -180.144729 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: -133.200 (S_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: 179 Temperature: 1.100000 Total energy: -701.547502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.547502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.747502 (E_RNA) where: Base-Base interactions energy: -398.814 where: short stacking energy: -152.176 Base-Backbone interact. energy: 1.443 local terms energy: -176.376093 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -707.951870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.951870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.151870 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -157.316 Base-Backbone interact. energy: 1.342 local terms energy: -169.239290 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -710.363928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.363928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.163928 (E_RNA) where: Base-Base interactions energy: -402.358 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.186 local terms energy: -174.619602 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -11.933 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -701.682280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.682280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.882280 (E_RNA) where: Base-Base interactions energy: -406.754 where: short stacking energy: -154.647 Base-Backbone interact. energy: 1.557 local terms energy: -168.685409 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -698.773725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.773725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.573725 (E_RNA) where: Base-Base interactions energy: -400.900 where: short stacking energy: -155.526 Base-Backbone interact. energy: 1.469 local terms energy: -166.142323 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -706.766697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.766697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.166697 (E_RNA) where: Base-Base interactions energy: -400.423 where: short stacking energy: -156.778 Base-Backbone interact. energy: 1.949 local terms energy: -178.693545 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -10.974 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -723.676920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.676920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.476920 (E_RNA) where: Base-Base interactions energy: -412.316 where: short stacking energy: -162.576 Base-Backbone interact. energy: 2.039 local terms energy: -180.200332 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -710.347075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.347075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.947075 (E_RNA) where: Base-Base interactions energy: -408.910 where: short stacking energy: -164.373 Base-Backbone interact. energy: 1.418 local terms energy: -171.454769 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -11.699 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -718.595864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.595864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395864 (E_RNA) where: Base-Base interactions energy: -410.883 where: short stacking energy: -164.412 Base-Backbone interact. energy: 2.114 local terms energy: -176.626282 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: -133.200 (S_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: 180 Temperature: 1.050000 Total energy: -706.556940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.556940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.556940 (E_RNA) where: Base-Base interactions energy: -411.489 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.013 local terms energy: -169.054737 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -25.341 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: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -714.531488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.531488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.331488 (E_RNA) where: Base-Base interactions energy: -409.314 where: short stacking energy: -160.738 Base-Backbone interact. energy: 1.336 local terms energy: -173.353110 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: -133.200 (S_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: -689.261550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.261550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.261550 (E_RNA) where: Base-Base interactions energy: -395.614 where: short stacking energy: -148.873 Base-Backbone interact. energy: 2.811 local terms energy: -170.458877 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -41.599 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: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -702.336913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.336913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.136913 (E_RNA) where: Base-Base interactions energy: -402.020 where: short stacking energy: -160.638 Base-Backbone interact. energy: 1.919 local terms energy: -169.035405 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -10.302 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -691.276483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.276483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.476483 (E_RNA) where: Base-Base interactions energy: -391.922 where: short stacking energy: -150.628 Base-Backbone interact. energy: 2.123 local terms energy: -173.677803 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -698.882524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.882524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.882524 (E_RNA) where: Base-Base interactions energy: -403.037 where: short stacking energy: -153.752 Base-Backbone interact. energy: 1.704 local terms energy: -171.550050 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -27.839 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: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -697.785173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.785173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.985173 (E_RNA) where: Base-Base interactions energy: -396.690 where: short stacking energy: -157.628 Base-Backbone interact. energy: 0.993 local terms energy: -174.288002 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -11.192 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -724.032043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.032043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.832043 (E_RNA) where: Base-Base interactions energy: -413.295 where: short stacking energy: -163.167 Base-Backbone interact. energy: 1.949 local terms energy: -179.485332 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -724.064719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.064719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.864719 (E_RNA) where: Base-Base interactions energy: -415.107 where: short stacking energy: -165.272 Base-Backbone interact. energy: 2.234 local terms energy: -177.992093 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -719.961557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.961557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.761557 (E_RNA) where: Base-Base interactions energy: -411.159 where: short stacking energy: -165.685 Base-Backbone interact. energy: 2.003 local terms energy: -177.605749 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: -133.200 (S_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: 181 Temperature: 1.050000 Total energy: -714.536988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.536988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.336988 (E_RNA) where: Base-Base interactions energy: -407.646 where: short stacking energy: -157.729 Base-Backbone interact. energy: 2.012 local terms energy: -175.702484 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: -133.200 (S_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: 181 Temperature: 1.100000 Total energy: -704.564599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.564599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.764599 (E_RNA) where: Base-Base interactions energy: -399.813 where: short stacking energy: -157.135 Base-Backbone interact. energy: 1.302 local terms energy: -178.253568 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -703.125166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.125166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.525166 (E_RNA) where: Base-Base interactions energy: -404.963 where: short stacking energy: -160.914 Base-Backbone interact. energy: 2.738 local terms energy: -171.300367 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: -129.600 (S_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: -698.976347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.976347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.176347 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -154.432 Base-Backbone interact. energy: 2.571 local terms energy: -175.594456 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -695.332027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.332027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.532027 (E_RNA) where: Base-Base interactions energy: -400.196 where: short stacking energy: -151.286 Base-Backbone interact. energy: 1.690 local terms energy: -169.026681 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -690.658763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.658763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.858763 (E_RNA) where: Base-Base interactions energy: -391.547 where: short stacking energy: -148.973 Base-Backbone interact. energy: 2.034 local terms energy: -173.345739 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: -127.800 (S_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: 181 Temperature: 1.350000 Total energy: -702.654055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.654055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.054055 (E_RNA) where: Base-Base interactions energy: -403.232 where: short stacking energy: -165.313 Base-Backbone interact. energy: 1.962 local terms energy: -171.783502 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -722.247450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.247450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.047450 (E_RNA) where: Base-Base interactions energy: -408.566 where: short stacking energy: -160.216 Base-Backbone interact. energy: 2.477 local terms energy: -182.958640 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: -133.200 (S_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: 182 Temperature: 0.950000 Total energy: -720.529182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.529182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.129182 (E_RNA) where: Base-Base interactions energy: -409.636 where: short stacking energy: -162.066 Base-Backbone interact. energy: 1.803 local terms energy: -181.296094 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: -131.400 (S_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: 182 Temperature: 1.000000 Total energy: -714.356933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.356933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.156933 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -164.598 Base-Backbone interact. energy: 2.052 local terms energy: -176.194526 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: -133.200 (S_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: -709.458029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.458029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.658029 (E_RNA) where: Base-Base interactions energy: -407.361 where: short stacking energy: -161.578 Base-Backbone interact. energy: 2.060 local terms energy: -176.357488 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -705.996426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.996426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.396426 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -165.091 Base-Backbone interact. energy: 2.065 local terms energy: -172.607206 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -710.664761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.664761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.264761 (E_RNA) where: Base-Base interactions energy: -404.519 where: short stacking energy: -160.265 Base-Backbone interact. energy: 1.872 local terms energy: -176.617288 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -695.327619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.327619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.327619 (E_RNA) where: Base-Base interactions energy: -402.604 where: short stacking energy: -152.508 Base-Backbone interact. energy: 2.414 local terms energy: -169.137126 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -26.998 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: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -707.962102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.962102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.762102 (E_RNA) where: Base-Base interactions energy: -406.770 where: short stacking energy: -157.967 Base-Backbone interact. energy: 2.015 local terms energy: -170.006959 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -7.585 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: -133.200 (S_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: 182 Temperature: 1.300000 Total energy: -692.793423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.793423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.993423 (E_RNA) where: Base-Base interactions energy: -393.344 where: short stacking energy: -152.465 Base-Backbone interact. energy: 2.117 local terms energy: -173.766127 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -697.933973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.933973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.533973 (E_RNA) where: Base-Base interactions energy: -398.909 where: short stacking energy: -154.712 Base-Backbone interact. energy: 2.719 local terms energy: -170.344084 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -11.949 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -721.125935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.125935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.925935 (E_RNA) where: Base-Base interactions energy: -411.899 where: short stacking energy: -165.224 Base-Backbone interact. energy: 1.866 local terms energy: -177.893033 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: -133.200 (S_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: 183 Temperature: 0.950000 Total energy: -718.452890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.452890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.052890 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -165.252 Base-Backbone interact. energy: 1.841 local terms energy: -178.185506 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -721.477918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.477918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.277918 (E_RNA) where: Base-Base interactions energy: -409.156 where: short stacking energy: -156.603 Base-Backbone interact. energy: 1.892 local terms energy: -181.014171 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: -133.200 (S_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: 183 Temperature: 1.050000 Total energy: -705.448993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.448993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.448993 (E_RNA) where: Base-Base interactions energy: -406.821 where: short stacking energy: -158.061 Base-Backbone interact. energy: 1.778 local terms energy: -174.406717 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -44.185 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: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -705.152217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.152217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.152217 (E_RNA) where: Base-Base interactions energy: -406.631 where: short stacking energy: -156.891 Base-Backbone interact. energy: 1.879 local terms energy: -174.400648 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -711.040151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.040151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.840151 (E_RNA) where: Base-Base interactions energy: -401.782 where: short stacking energy: -155.297 Base-Backbone interact. energy: 2.022 local terms energy: -178.080621 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -698.330333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.330333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.530333 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -157.654 Base-Backbone interact. energy: 0.686 local terms energy: -166.400370 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -11.340 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: -127.800 (S_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: 183 Temperature: 1.250000 Total energy: -712.291945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.291945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.091945 (E_RNA) where: Base-Base interactions energy: -404.493 where: short stacking energy: -156.995 Base-Backbone interact. energy: 1.838 local terms energy: -176.436268 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: -133.200 (S_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: 183 Temperature: 1.300000 Total energy: -704.976054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.976054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.776054 (E_RNA) where: Base-Base interactions energy: -404.449 where: short stacking energy: -158.803 Base-Backbone interact. energy: 2.019 local terms energy: -169.345938 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -694.924094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.924094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.124094 (E_RNA) where: Base-Base interactions energy: -396.376 where: short stacking energy: -150.827 Base-Backbone interact. energy: 1.139 local terms energy: -171.887280 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -723.208426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.208426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.008426 (E_RNA) where: Base-Base interactions energy: -411.994 where: short stacking energy: -163.831 Base-Backbone interact. energy: 1.774 local terms energy: -179.788581 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: -133.200 (S_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: 184 Temperature: 0.950000 Total energy: -715.986814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.986814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.786814 (E_RNA) where: Base-Base interactions energy: -409.637 where: short stacking energy: -162.040 Base-Backbone interact. energy: 2.027 local terms energy: -175.176359 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -9.418 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -720.107850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.107850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.907850 (E_RNA) where: Base-Base interactions energy: -412.861 where: short stacking energy: -164.384 Base-Backbone interact. energy: 1.362 local terms energy: -175.408049 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: -133.200 (S_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: 184 Temperature: 1.050000 Total energy: -705.921743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.921743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.121743 (E_RNA) where: Base-Base interactions energy: -405.855 where: short stacking energy: -161.659 Base-Backbone interact. energy: 0.625 local terms energy: -172.891217 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -708.329504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.329504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.129504 (E_RNA) where: Base-Base interactions energy: -411.804 where: short stacking energy: -158.723 Base-Backbone interact. energy: 1.096 local terms energy: -173.421086 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -10.859 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -697.515260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.515260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.515260 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -153.748 Base-Backbone interact. energy: 0.739 local terms energy: -172.481417 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -30.458 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: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -706.656063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.656063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.456063 (E_RNA) where: Base-Base interactions energy: -399.278 where: short stacking energy: -157.005 Base-Backbone interact. energy: 1.667 local terms energy: -175.845054 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -697.840583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.840583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.440583 (E_RNA) where: Base-Base interactions energy: -399.174 where: short stacking energy: -157.383 Base-Backbone interact. energy: 1.839 local terms energy: -169.105435 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -11.308 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -699.159097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.159097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.759097 (E_RNA) where: Base-Base interactions energy: -404.323 where: short stacking energy: -157.011 Base-Backbone interact. energy: 2.519 local terms energy: -165.955509 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -703.424883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.424883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.224883 (E_RNA) where: Base-Base interactions energy: -400.852 where: short stacking energy: -155.666 Base-Backbone interact. energy: 1.630 local terms energy: -171.003409 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -721.892636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.892636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.492636 (E_RNA) where: Base-Base interactions energy: -413.994 where: short stacking energy: -167.810 Base-Backbone interact. energy: 1.860 local terms energy: -178.358168 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -724.736729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.736729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.536729 (E_RNA) where: Base-Base interactions energy: -414.935 where: short stacking energy: -164.512 Base-Backbone interact. energy: 2.073 local terms energy: -178.675252 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -715.956411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.956411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.956411 (E_RNA) where: Base-Base interactions energy: -421.030 where: short stacking energy: -155.251 Base-Backbone interact. energy: 2.237 local terms energy: -171.163146 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -24.834 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: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -700.342690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.342690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.542690 (E_RNA) where: Base-Base interactions energy: -402.179 where: short stacking energy: -154.864 Base-Backbone interact. energy: 1.831 local terms energy: -172.194644 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -709.542687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.542687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.142687 (E_RNA) where: Base-Base interactions energy: -408.938 where: short stacking energy: -163.269 Base-Backbone interact. energy: 1.924 local terms energy: -171.128597 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -705.669012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.669012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.469012 (E_RNA) where: Base-Base interactions energy: -403.296 where: short stacking energy: -158.777 Base-Backbone interact. energy: 2.916 local terms energy: -172.089953 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: -133.200 (S_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: -699.196303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.196303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.196303 (E_RNA) where: Base-Base interactions energy: -408.787 where: short stacking energy: -153.892 Base-Backbone interact. energy: 2.009 local terms energy: -166.417912 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -26.791 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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -701.313053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.313053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513053 (E_RNA) where: Base-Base interactions energy: -402.920 where: short stacking energy: -163.205 Base-Backbone interact. energy: 0.931 local terms energy: -171.523799 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -10.978 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -703.029181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.029181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.829181 (E_RNA) where: Base-Base interactions energy: -401.605 where: short stacking energy: -163.009 Base-Backbone interact. energy: 1.486 local terms energy: -169.710663 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -688.861542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.861542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.661542 (E_RNA) where: Base-Base interactions energy: -390.144 where: short stacking energy: -146.260 Base-Backbone interact. energy: 2.143 local terms energy: -167.660342 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: -133.200 (S_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: 186 Temperature: 0.900000 Total energy: -723.208171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.208171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.008171 (E_RNA) where: Base-Base interactions energy: -414.871 where: short stacking energy: -165.661 Base-Backbone interact. energy: 2.326 local terms energy: -177.463107 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -713.917543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.917543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.117543 (E_RNA) where: Base-Base interactions energy: -407.507 where: short stacking energy: -164.117 Base-Backbone interact. energy: 0.785 local terms energy: -179.394938 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -711.983349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.983349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.183349 (E_RNA) where: Base-Base interactions energy: -405.095 where: short stacking energy: -159.927 Base-Backbone interact. energy: 0.527 local terms energy: -179.615148 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -708.033679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.033679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.833679 (E_RNA) where: Base-Base interactions energy: -404.861 where: short stacking energy: -153.216 Base-Backbone interact. energy: 1.767 local terms energy: -171.739404 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -6.010 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: -133.200 (S_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: 186 Temperature: 1.100000 Total energy: -697.395565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.395565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.395565 (E_RNA) where: Base-Base interactions energy: -406.947 where: short stacking energy: -156.415 Base-Backbone interact. energy: 3.605 local terms energy: -168.053396 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -28.082 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: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -697.428344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.428344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.428344 (E_RNA) where: Base-Base interactions energy: -400.921 where: short stacking energy: -155.684 Base-Backbone interact. energy: 1.990 local terms energy: -172.497584 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -10.793 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -29.698 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: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -699.430906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.430906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.830906 (E_RNA) where: Base-Base interactions energy: -403.841 where: short stacking energy: -160.001 Base-Backbone interact. energy: 2.755 local terms energy: -168.744908 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -44.672 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -695.729130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.729130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.729130 (E_RNA) where: Base-Base interactions energy: -401.018 where: short stacking energy: -154.563 Base-Backbone interact. energy: 0.733 local terms energy: -169.444850 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -26.598 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: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -696.467562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.467562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.667562 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -155.283 Base-Backbone interact. energy: 1.990 local terms energy: -168.193894 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -695.626768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.626768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.826768 (E_RNA) where: Base-Base interactions energy: -406.130 where: short stacking energy: -160.169 Base-Backbone interact. energy: 0.941 local terms energy: -162.637333 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -725.419063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.419063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.219063 (E_RNA) where: Base-Base interactions energy: -416.090 where: short stacking energy: -165.334 Base-Backbone interact. energy: 1.833 local terms energy: -177.962181 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -716.364164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.364164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.764164 (E_RNA) where: Base-Base interactions energy: -405.851 where: short stacking energy: -161.875 Base-Backbone interact. energy: 1.769 local terms energy: -182.682022 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: -129.600 (S_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: -716.865437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.865437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.665437 (E_RNA) where: Base-Base interactions energy: -408.219 where: short stacking energy: -160.065 Base-Backbone interact. energy: 3.773 local terms energy: -179.220363 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: -133.200 (S_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: 187 Temperature: 1.050000 Total energy: -707.799320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.799320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.999320 (E_RNA) where: Base-Base interactions energy: -411.175 where: short stacking energy: -161.138 Base-Backbone interact. energy: 1.453 local terms energy: -170.277660 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -7.395 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -716.029219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.029219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.629219 (E_RNA) where: Base-Base interactions energy: -411.609 where: short stacking energy: -161.594 Base-Backbone interact. energy: 1.881 local terms energy: -174.901378 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -700.668254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.668254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.668254 (E_RNA) where: Base-Base interactions energy: -398.783 where: short stacking energy: -153.607 Base-Backbone interact. energy: 1.863 local terms energy: -177.748147 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -705.084119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.084119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684119 (E_RNA) where: Base-Base interactions energy: -408.701 where: short stacking energy: -165.536 Base-Backbone interact. energy: 2.106 local terms energy: -167.088409 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -694.746167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.746167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.746167 (E_RNA) where: Base-Base interactions energy: -398.788 where: short stacking energy: -153.993 Base-Backbone interact. energy: 1.413 local terms energy: -171.371200 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -45.789 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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -694.474520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.474520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.474520 (E_RNA) where: Base-Base interactions energy: -408.522 where: short stacking energy: -155.303 Base-Backbone interact. energy: 2.116 local terms energy: -162.068454 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -700.755146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.755146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.355146 (E_RNA) where: Base-Base interactions energy: -402.275 where: short stacking energy: -157.913 Base-Backbone interact. energy: 1.986 local terms energy: -169.066786 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -10.532 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -718.830508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.830508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.230508 (E_RNA) where: Base-Base interactions energy: -409.208 where: short stacking energy: -163.856 Base-Backbone interact. energy: 1.956 local terms energy: -181.978601 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: -129.600 (S_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: 188 Temperature: 0.950000 Total energy: -719.802314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.802314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.602314 (E_RNA) where: Base-Base interactions energy: -410.534 where: short stacking energy: -164.141 Base-Backbone interact. energy: 1.948 local terms energy: -178.015923 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: -133.200 (S_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: 188 Temperature: 1.000000 Total energy: -716.863147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.863147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.663147 (E_RNA) where: Base-Base interactions energy: -405.822 where: short stacking energy: -158.642 Base-Backbone interact. energy: 1.577 local terms energy: -179.418320 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: -133.200 (S_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: -722.658987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.658987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.458987 (E_RNA) where: Base-Base interactions energy: -412.492 where: short stacking energy: -164.246 Base-Backbone interact. energy: 1.509 local terms energy: -178.476161 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: -133.200 (S_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: 188 Temperature: 1.100000 Total energy: -695.874200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.874200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.074200 (E_RNA) where: Base-Base interactions energy: -403.602 where: short stacking energy: -161.816 Base-Backbone interact. energy: 0.637 local terms energy: -165.109011 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -10.129 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -707.754819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.754819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.554819 (E_RNA) where: Base-Base interactions energy: -406.101 where: short stacking energy: -159.226 Base-Backbone interact. energy: 1.814 local terms energy: -170.267857 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: -133.200 (S_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: 188 Temperature: 1.200000 Total energy: -698.644964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.644964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.844964 (E_RNA) where: Base-Base interactions energy: -401.600 where: short stacking energy: -160.869 Base-Backbone interact. energy: 1.982 local terms energy: -171.226735 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -691.201707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.201707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.401707 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -154.538 Base-Backbone interact. energy: 1.586 local terms energy: -165.215525 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -688.621307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.621307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.821307 (E_RNA) where: Base-Base interactions energy: -391.199 where: short stacking energy: -151.531 Base-Backbone interact. energy: 1.030 local terms energy: -170.652037 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -700.889660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.889660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.289660 (E_RNA) where: Base-Base interactions energy: -401.816 where: short stacking energy: -158.793 Base-Backbone interact. energy: 1.992 local terms energy: -171.465014 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -719.252859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.252859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.852859 (E_RNA) where: Base-Base interactions energy: -412.289 where: short stacking energy: -162.823 Base-Backbone interact. energy: 1.997 local terms energy: -177.560528 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -717.013378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.013378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.813378 (E_RNA) where: Base-Base interactions energy: -408.565 where: short stacking energy: -161.570 Base-Backbone interact. energy: 1.845 local terms energy: -177.093066 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: -133.200 (S_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: 189 Temperature: 1.000000 Total energy: -702.617432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.617432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.017432 (E_RNA) where: Base-Base interactions energy: -396.533 where: short stacking energy: -150.727 Base-Backbone interact. energy: 2.377 local terms energy: -178.861263 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -701.362225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.362225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.562225 (E_RNA) where: Base-Base interactions energy: -405.764 where: short stacking energy: -157.959 Base-Backbone interact. energy: 2.126 local terms energy: -169.924358 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -717.485380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.485380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.085380 (E_RNA) where: Base-Base interactions energy: -404.942 where: short stacking energy: -155.865 Base-Backbone interact. energy: 1.404 local terms energy: -182.546867 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -707.702783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.702783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.502783 (E_RNA) where: Base-Base interactions energy: -398.505 where: short stacking energy: -154.940 Base-Backbone interact. energy: 2.272 local terms energy: -178.269548 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: -133.200 (S_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: 189 Temperature: 1.200000 Total energy: -706.272768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.272768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.072768 (E_RNA) where: Base-Base interactions energy: -402.328 where: short stacking energy: -159.604 Base-Backbone interact. energy: 1.900 local terms energy: -172.644547 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -10.942 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -702.298830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.298830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.298830 (E_RNA) where: Base-Base interactions energy: -406.343 where: short stacking energy: -150.413 Base-Backbone interact. energy: 2.007 local terms energy: -171.962886 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -26.482 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: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -701.372940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.372940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.172940 (E_RNA) where: Base-Base interactions energy: -403.362 where: short stacking energy: -151.348 Base-Backbone interact. energy: 2.136 local terms energy: -175.946828 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -691.591275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.591275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.191275 (E_RNA) where: Base-Base interactions energy: -390.134 where: short stacking energy: -153.160 Base-Backbone interact. energy: 1.862 local terms energy: -171.919248 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: -131.400 (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: 190 Temperature: 0.900000 Total energy: -724.950042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.950042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.550042 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -165.289 Base-Backbone interact. energy: 2.017 local terms energy: -175.839020 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -719.917498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.917498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.717498 (E_RNA) where: Base-Base interactions energy: -416.304 where: short stacking energy: -163.320 Base-Backbone interact. energy: 1.076 local terms energy: -171.489634 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: -133.200 (S_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: 190 Temperature: 1.000000 Total energy: -704.453308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.453308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.653308 (E_RNA) where: Base-Base interactions energy: -404.438 where: short stacking energy: -157.282 Base-Backbone interact. energy: 2.534 local terms energy: -174.750017 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: -127.800 (S_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: 190 Temperature: 1.050000 Total energy: -705.216382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.216382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.416382 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -149.329 Base-Backbone interact. energy: 0.186 local terms energy: -172.570273 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -701.283476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.283476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.683476 (E_RNA) where: Base-Base interactions energy: -406.745 where: short stacking energy: -161.577 Base-Backbone interact. energy: 1.724 local terms energy: -166.662750 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -9.323 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: -129.600 (S_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: -723.080921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.080921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.880921 (E_RNA) where: Base-Base interactions energy: -419.006 where: short stacking energy: -166.518 Base-Backbone interact. energy: 1.261 local terms energy: -172.136338 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -710.081413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.081413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.881413 (E_RNA) where: Base-Base interactions energy: -409.747 where: short stacking energy: -159.262 Base-Backbone interact. energy: 2.081 local terms energy: -169.214703 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: -133.200 (S_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: 190 Temperature: 1.250000 Total energy: -702.466770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.466770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.066770 (E_RNA) where: Base-Base interactions energy: -396.452 where: short stacking energy: -148.872 Base-Backbone interact. energy: 2.189 local terms energy: -176.804226 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -690.256318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.256318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.456318 (E_RNA) where: Base-Base interactions energy: -397.387 where: short stacking energy: -155.835 Base-Backbone interact. energy: 1.226 local terms energy: -166.295123 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -10.583 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -683.756429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.756429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.956429 (E_RNA) where: Base-Base interactions energy: -399.530 where: short stacking energy: -148.220 Base-Backbone interact. energy: 2.261 local terms energy: -158.687087 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -10.558 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -724.647658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.647658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.447658 (E_RNA) where: Base-Base interactions energy: -416.462 where: short stacking energy: -167.085 Base-Backbone interact. energy: 1.047 local terms energy: -176.032166 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: -133.200 (S_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: 191 Temperature: 0.950000 Total energy: -722.709782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.709782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509782 (E_RNA) where: Base-Base interactions energy: -412.107 where: short stacking energy: -161.238 Base-Backbone interact. energy: 2.072 local terms energy: -179.474910 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: -133.200 (S_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: 191 Temperature: 1.000000 Total energy: -705.686015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.686015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886015 (E_RNA) where: Base-Base interactions energy: -404.070 where: short stacking energy: -156.687 Base-Backbone interact. energy: 1.298 local terms energy: -175.114220 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -12.076 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -719.357754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.357754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.157754 (E_RNA) where: Base-Base interactions energy: -418.004 where: short stacking energy: -166.983 Base-Backbone interact. energy: 1.962 local terms energy: -170.115541 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -11.315 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: -133.200 (S_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: 191 Temperature: 1.100000 Total energy: -712.998482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.998482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.798482 (E_RNA) where: Base-Base interactions energy: -402.331 where: short stacking energy: -154.475 Base-Backbone interact. energy: 1.667 local terms energy: -179.134837 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: -133.200 (S_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: 191 Temperature: 1.150000 Total energy: -723.602909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.602909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.402909 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -162.786 Base-Backbone interact. energy: 1.085 local terms energy: -181.536937 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -707.009618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.009618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.809618 (E_RNA) where: Base-Base interactions energy: -406.173 where: short stacking energy: -162.440 Base-Backbone interact. energy: 2.000 local terms energy: -169.636480 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -9.359 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -710.679779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.679779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.479779 (E_RNA) where: Base-Base interactions energy: -409.062 where: short stacking energy: -160.163 Base-Backbone interact. energy: 3.365 local terms energy: -171.782265 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: -133.200 (S_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: 191 Temperature: 1.300000 Total energy: -708.578597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.578597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.378597 (E_RNA) where: Base-Base interactions energy: -405.290 where: short stacking energy: -160.310 Base-Backbone interact. energy: 0.998 local terms energy: -171.087173 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -703.916911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.916911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.116911 (E_RNA) where: Base-Base interactions energy: -403.374 where: short stacking energy: -158.207 Base-Backbone interact. energy: 3.486 local terms energy: -176.229621 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -723.715306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.715306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.515306 (E_RNA) where: Base-Base interactions energy: -410.103 where: short stacking energy: -164.105 Base-Backbone interact. energy: 2.401 local terms energy: -182.813554 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: -133.200 (S_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: 192 Temperature: 0.950000 Total energy: -722.595590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.595590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.395590 (E_RNA) where: Base-Base interactions energy: -415.051 where: short stacking energy: -166.409 Base-Backbone interact. energy: 1.886 local terms energy: -176.230060 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -722.596559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.596559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.396559 (E_RNA) where: Base-Base interactions energy: -414.149 where: short stacking energy: -164.907 Base-Backbone interact. energy: 2.049 local terms energy: -177.296887 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: -133.200 (S_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: 192 Temperature: 1.050000 Total energy: -713.226093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.226093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.826093 (E_RNA) where: Base-Base interactions energy: -409.098 where: short stacking energy: -164.065 Base-Backbone interact. energy: 1.862 local terms energy: -174.589812 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -708.133376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.133376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.333376 (E_RNA) where: Base-Base interactions energy: -411.912 where: short stacking energy: -158.037 Base-Backbone interact. energy: 1.903 local terms energy: -170.324917 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: -127.800 (S_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: 192 Temperature: 1.150000 Total energy: -712.525605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.525605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.325605 (E_RNA) where: Base-Base interactions energy: -405.299 where: short stacking energy: -157.144 Base-Backbone interact. energy: 2.152 local terms energy: -176.178516 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -10.706 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -704.087445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.087445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.687445 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -158.766 Base-Backbone interact. energy: 2.096 local terms energy: -170.465857 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -9.906 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -709.974651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.974651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.174651 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -152.951 Base-Backbone interact. energy: 2.052 local terms energy: -174.171799 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -696.946315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.946315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.546315 (E_RNA) where: Base-Base interactions energy: -397.143 where: short stacking energy: -158.238 Base-Backbone interact. energy: 2.646 local terms energy: -171.049081 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -10.875 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -694.460026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.460026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.060026 (E_RNA) where: Base-Base interactions energy: -399.001 where: short stacking energy: -157.805 Base-Backbone interact. energy: 1.690 local terms energy: -165.748976 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -8.684 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -725.484878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.484878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.284878 (E_RNA) where: Base-Base interactions energy: -414.888 where: short stacking energy: -165.485 Base-Backbone interact. energy: 2.007 local terms energy: -179.403439 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: -133.200 (S_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: -721.415781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.415781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.215781 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -165.765 Base-Backbone interact. energy: 1.897 local terms energy: -177.054416 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -10.942 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: -133.200 (S_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: 193 Temperature: 1.000000 Total energy: -714.482624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.482624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.282624 (E_RNA) where: Base-Base interactions energy: -414.050 where: short stacking energy: -164.710 Base-Backbone interact. energy: 1.154 local terms energy: -168.386518 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: -133.200 (S_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: 193 Temperature: 1.050000 Total energy: -710.123207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.123207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.323207 (E_RNA) where: Base-Base interactions energy: -408.069 where: short stacking energy: -151.339 Base-Backbone interact. energy: 2.009 local terms energy: -176.263270 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -704.728302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.728302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.928302 (E_RNA) where: Base-Base interactions energy: -403.557 where: short stacking energy: -158.106 Base-Backbone interact. energy: 1.882 local terms energy: -175.253757 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -708.969668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.969668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.969668 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -155.717 Base-Backbone interact. energy: 5.942 local terms energy: -174.536824 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -710.069712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.069712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.269712 (E_RNA) where: Base-Base interactions energy: -413.773 where: short stacking energy: -157.593 Base-Backbone interact. energy: 1.440 local terms energy: -169.936645 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -708.067425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.067425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.867425 (E_RNA) where: Base-Base interactions energy: -402.250 where: short stacking energy: -160.397 Base-Backbone interact. energy: 1.949 local terms energy: -174.567217 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: -133.200 (S_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: 193 Temperature: 1.300000 Total energy: -694.506035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.506035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.306035 (E_RNA) where: Base-Base interactions energy: -394.356 where: short stacking energy: -149.292 Base-Backbone interact. energy: 1.766 local terms energy: -168.715193 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -697.409827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.409827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.209827 (E_RNA) where: Base-Base interactions energy: -393.424 where: short stacking energy: -150.558 Base-Backbone interact. energy: 2.001 local terms energy: -172.786806 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -9.427 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: -133.200 (S_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: 194 Temperature: 0.900000 Total energy: -717.980208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.980208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.580208 (E_RNA) where: Base-Base interactions energy: -407.519 where: short stacking energy: -157.822 Base-Backbone interact. energy: 1.763 local terms energy: -180.824219 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -723.714622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.714622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.514622 (E_RNA) where: Base-Base interactions energy: -410.441 where: short stacking energy: -160.642 Base-Backbone interact. energy: 2.047 local terms energy: -182.121439 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: -133.200 (S_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: 194 Temperature: 1.000000 Total energy: -723.174205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.174205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.974205 (E_RNA) where: Base-Base interactions energy: -414.614 where: short stacking energy: -167.357 Base-Backbone interact. energy: 1.168 local terms energy: -176.528889 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -11.973 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -722.175090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.175090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.775090 (E_RNA) where: Base-Base interactions energy: -416.992 where: short stacking energy: -163.318 Base-Backbone interact. energy: 1.976 local terms energy: -175.759244 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -713.061907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.061907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.261907 (E_RNA) where: Base-Base interactions energy: -411.140 where: short stacking energy: -156.869 Base-Backbone interact. energy: 1.783 local terms energy: -175.905054 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -711.021131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.021131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821131 (E_RNA) where: Base-Base interactions energy: -410.867 where: short stacking energy: -161.085 Base-Backbone interact. energy: 1.795 local terms energy: -168.748523 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -9.055 flat angles C4'-P-C4' energy: -38.692 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -706.429664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.429664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.629664 (E_RNA) where: Base-Base interactions energy: -412.157 where: short stacking energy: -166.950 Base-Backbone interact. energy: 2.041 local terms energy: -168.513573 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: -127.800 (S_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: 194 Temperature: 1.250000 Total energy: -700.877794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.877794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.677794 (E_RNA) where: Base-Base interactions energy: -403.192 where: short stacking energy: -159.188 Base-Backbone interact. energy: 3.287 local terms energy: -167.773152 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -9.020 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -688.812631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.812631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.812631 (E_RNA) where: Base-Base interactions energy: -399.363 where: short stacking energy: -150.002 Base-Backbone interact. energy: 1.913 local terms energy: -165.362704 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -692.943295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.943295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.143295 (E_RNA) where: Base-Base interactions energy: -400.416 where: short stacking energy: -153.576 Base-Backbone interact. energy: 1.491 local terms energy: -166.217764 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -717.103862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.103862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.903862 (E_RNA) where: Base-Base interactions energy: -408.998 where: short stacking energy: -164.061 Base-Backbone interact. energy: 2.068 local terms energy: -176.973703 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: -133.200 (S_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: 195 Temperature: 0.950000 Total energy: -722.785247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.785247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.585247 (E_RNA) where: Base-Base interactions energy: -413.124 where: short stacking energy: -163.817 Base-Backbone interact. energy: 1.894 local terms energy: -178.355460 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -720.690481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.690481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.490481 (E_RNA) where: Base-Base interactions energy: -411.684 where: short stacking energy: -165.350 Base-Backbone interact. energy: 3.432 local terms energy: -179.238403 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: -133.200 (S_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: 195 Temperature: 1.050000 Total energy: -716.279622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.279622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.479622 (E_RNA) where: Base-Base interactions energy: -421.251 where: short stacking energy: -161.597 Base-Backbone interact. energy: 2.037 local terms energy: -169.264973 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -41.818 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -717.372967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.372967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172967 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -160.960 Base-Backbone interact. energy: 3.321 local terms energy: -173.928879 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -717.116918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.116918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.916918 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -163.139 Base-Backbone interact. energy: 2.894 local terms energy: -176.478674 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -698.252495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.252495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.452495 (E_RNA) where: Base-Base interactions energy: -398.119 where: short stacking energy: -152.575 Base-Backbone interact. energy: 3.296 local terms energy: -175.629233 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: -127.800 (S_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: 195 Temperature: 1.250000 Total energy: -713.594074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.594074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.394074 (E_RNA) where: Base-Base interactions energy: -412.218 where: short stacking energy: -164.123 Base-Backbone interact. energy: 2.239 local terms energy: -170.414497 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -694.924359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.924359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.324359 (E_RNA) where: Base-Base interactions energy: -398.930 where: short stacking energy: -150.794 Base-Backbone interact. energy: 2.036 local terms energy: -168.430376 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -700.438917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.438917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.038917 (E_RNA) where: Base-Base interactions energy: -398.086 where: short stacking energy: -156.433 Base-Backbone interact. energy: 2.043 local terms energy: -172.996695 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: -131.400 (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: 196 Temperature: 0.900000 Total energy: -721.908671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.908671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.708671 (E_RNA) where: Base-Base interactions energy: -411.882 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.547 local terms energy: -176.279095 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: -133.200 (S_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: 196 Temperature: 0.950000 Total energy: -724.573286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.573286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.373286 (E_RNA) where: Base-Base interactions energy: -414.654 where: short stacking energy: -153.955 Base-Backbone interact. energy: 1.707 local terms energy: -178.426360 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -725.356396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.356396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.156396 (E_RNA) where: Base-Base interactions energy: -414.816 where: short stacking energy: -166.431 Base-Backbone interact. energy: 1.940 local terms energy: -179.280707 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: -133.200 (S_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: 196 Temperature: 1.050000 Total energy: -713.197134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.197134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.797134 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -165.754 Base-Backbone interact. energy: 1.985 local terms energy: -172.616181 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -712.116186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.116186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.916186 (E_RNA) where: Base-Base interactions energy: -408.391 where: short stacking energy: -162.150 Base-Backbone interact. energy: 1.601 local terms energy: -172.126016 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -10.504 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -710.176077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.176077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.976077 (E_RNA) where: Base-Base interactions energy: -417.324 where: short stacking energy: -159.216 Base-Backbone interact. energy: 6.433 local terms energy: -175.084887 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -715.823337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.823337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.423337 (E_RNA) where: Base-Base interactions energy: -412.864 where: short stacking energy: -163.650 Base-Backbone interact. energy: 2.156 local terms energy: -173.716141 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -9.225 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -687.312863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.312863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.312863 (E_RNA) where: Base-Base interactions energy: -401.512 where: short stacking energy: -150.880 Base-Backbone interact. energy: 1.956 local terms energy: -161.756743 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -40.191 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: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -702.898428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.898428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.698428 (E_RNA) where: Base-Base interactions energy: -404.994 where: short stacking energy: -161.173 Base-Backbone interact. energy: 3.053 local terms energy: -167.756847 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -684.495560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.495560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.695560 (E_RNA) where: Base-Base interactions energy: -399.139 where: short stacking energy: -153.261 Base-Backbone interact. energy: 5.410 local terms energy: -162.967091 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -722.235965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.235965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.035965 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -166.969 Base-Backbone interact. energy: 1.904 local terms energy: -174.682127 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -723.686347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.686347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.486347 (E_RNA) where: Base-Base interactions energy: -415.936 where: short stacking energy: -166.007 Base-Backbone interact. energy: 1.301 local terms energy: -175.851402 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -10.360 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -724.567444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.567444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.367444 (E_RNA) where: Base-Base interactions energy: -413.401 where: short stacking energy: -163.314 Base-Backbone interact. energy: 2.025 local terms energy: -179.991306 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: -133.200 (S_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: 197 Temperature: 1.050000 Total energy: -715.638522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.638522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.438522 (E_RNA) where: Base-Base interactions energy: -405.856 where: short stacking energy: -161.397 Base-Backbone interact. energy: 1.910 local terms energy: -178.492709 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: -133.200 (S_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: 197 Temperature: 1.100000 Total energy: -707.996985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.996985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.196985 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -156.430 Base-Backbone interact. energy: 1.170 local terms energy: -171.754311 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -711.630057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.630057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.430057 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -159.139 Base-Backbone interact. energy: 1.942 local terms energy: -177.183965 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: -133.200 (S_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: 197 Temperature: 1.200000 Total energy: -708.363381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.363381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.563381 (E_RNA) where: Base-Base interactions energy: -412.058 where: short stacking energy: -167.384 Base-Backbone interact. energy: 2.051 local terms energy: -170.556525 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: -127.800 (S_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: 197 Temperature: 1.250000 Total energy: -697.107671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.107671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.307671 (E_RNA) where: Base-Base interactions energy: -400.474 where: short stacking energy: -149.698 Base-Backbone interact. energy: 1.393 local terms energy: -170.227052 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -692.925760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.925760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.125760 (E_RNA) where: Base-Base interactions energy: -395.267 where: short stacking energy: -152.891 Base-Backbone interact. energy: 1.517 local terms energy: -171.376260 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -699.440107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.440107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.640107 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -153.903 Base-Backbone interact. energy: 0.756 local terms energy: -173.399735 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -12.171 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -730.662872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.662872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.462872 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -165.324 Base-Backbone interact. energy: 0.947 local terms energy: -179.993239 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: -133.200 (S_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: 198 Temperature: 0.950000 Total energy: -724.025311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.025311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.825311 (E_RNA) where: Base-Base interactions energy: -412.699 where: short stacking energy: -166.479 Base-Backbone interact. energy: 1.894 local terms energy: -180.020369 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: -133.200 (S_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: 198 Temperature: 1.000000 Total energy: -706.764422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.764422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.964422 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -157.887 Base-Backbone interact. energy: 1.271 local terms energy: -173.167325 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -710.982230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.982230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.782230 (E_RNA) where: Base-Base interactions energy: -411.172 where: short stacking energy: -160.992 Base-Backbone interact. energy: 2.074 local terms energy: -168.684586 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -11.333 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -713.318958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.318958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.318958 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -162.803 Base-Backbone interact. energy: 2.484 local terms energy: -170.208694 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -28.560 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: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -720.334780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.334780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.134780 (E_RNA) where: Base-Base interactions energy: -411.417 where: short stacking energy: -159.791 Base-Backbone interact. energy: 2.059 local terms energy: -177.776184 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: -133.200 (S_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: 198 Temperature: 1.200000 Total energy: -706.485799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.485799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.885799 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -163.438 Base-Backbone interact. energy: 1.982 local terms energy: -173.523679 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -11.834 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -696.662038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.662038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.262038 (E_RNA) where: Base-Base interactions energy: -389.063 where: short stacking energy: -154.429 Base-Backbone interact. energy: 2.254 local terms energy: -178.453124 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -688.804965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.804965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.004965 (E_RNA) where: Base-Base interactions energy: -398.570 where: short stacking energy: -159.076 Base-Backbone interact. energy: 1.963 local terms energy: -164.398183 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: -127.800 (S_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: 198 Temperature: 1.350000 Total energy: -689.490272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.490272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.090272 (E_RNA) where: Base-Base interactions energy: -390.867 where: short stacking energy: -147.641 Base-Backbone interact. energy: 2.551 local terms energy: -169.775013 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -726.894839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.894839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.494839 (E_RNA) where: Base-Base interactions energy: -416.856 where: short stacking energy: -163.102 Base-Backbone interact. energy: 1.775 local terms energy: -180.414083 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -721.387898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.387898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187898 (E_RNA) where: Base-Base interactions energy: -415.976 where: short stacking energy: -166.506 Base-Backbone interact. energy: 2.027 local terms energy: -174.238828 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: -133.200 (S_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: 199 Temperature: 1.000000 Total energy: -715.379674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.379674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.579674 (E_RNA) where: Base-Base interactions energy: -414.016 where: short stacking energy: -162.102 Base-Backbone interact. energy: 1.664 local terms energy: -175.227684 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -715.776225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.776225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.576225 (E_RNA) where: Base-Base interactions energy: -405.460 where: short stacking energy: -159.838 Base-Backbone interact. energy: 2.070 local terms energy: -179.185836 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -706.960101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.960101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.160101 (E_RNA) where: Base-Base interactions energy: -411.939 where: short stacking energy: -157.986 Base-Backbone interact. energy: 3.962 local terms energy: -171.183852 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: -127.800 (S_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: 199 Temperature: 1.150000 Total energy: -716.037096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.037096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.837096 (E_RNA) where: Base-Base interactions energy: -411.460 where: short stacking energy: -162.518 Base-Backbone interact. energy: 1.567 local terms energy: -172.944082 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -701.017727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.017727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.817727 (E_RNA) where: Base-Base interactions energy: -402.768 where: short stacking energy: -159.550 Base-Backbone interact. energy: 2.025 local terms energy: -167.074947 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -11.330 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: -133.200 (S_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: 199 Temperature: 1.250000 Total energy: -699.391429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.391429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.591429 (E_RNA) where: Base-Base interactions energy: -405.271 where: short stacking energy: -155.264 Base-Backbone interact. energy: 2.067 local terms energy: -168.387239 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -695.948910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.948910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.748910 (E_RNA) where: Base-Base interactions energy: -398.645 where: short stacking energy: -159.838 Base-Backbone interact. energy: 2.185 local terms energy: -166.288473 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: -133.200 (S_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: 199 Temperature: 1.350000 Total energy: -700.968502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.968502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.768502 (E_RNA) where: Base-Base interactions energy: -402.845 where: short stacking energy: -155.066 Base-Backbone interact. energy: 2.441 local terms energy: -167.364438 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: -133.200 (S_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: 200 Temperature: 0.900000 Total energy: -721.334142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.334142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.134142 (E_RNA) where: Base-Base interactions energy: -416.612 where: short stacking energy: -166.447 Base-Backbone interact. energy: 1.947 local terms energy: -173.469340 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: -133.200 (S_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: -728.481329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.481329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.281329 (E_RNA) where: Base-Base interactions energy: -411.324 where: short stacking energy: -159.168 Base-Backbone interact. energy: 0.488 local terms energy: -184.445709 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -716.008379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.008379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.808379 (E_RNA) where: Base-Base interactions energy: -404.842 where: short stacking energy: -157.728 Base-Backbone interact. energy: 2.075 local terms energy: -180.041867 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -711.578576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.578576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.178576 (E_RNA) where: Base-Base interactions energy: -409.173 where: short stacking energy: -162.946 Base-Backbone interact. energy: 1.988 local terms energy: -172.993198 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -720.236169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.236169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.036169 (E_RNA) where: Base-Base interactions energy: -411.311 where: short stacking energy: -163.930 Base-Backbone interact. energy: 1.876 local terms energy: -177.601346 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -707.867830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.867830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.067830 (E_RNA) where: Base-Base interactions energy: -404.874 where: short stacking energy: -163.543 Base-Backbone interact. energy: 2.253 local terms energy: -177.446519 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -699.471669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.471669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.671669 (E_RNA) where: Base-Base interactions energy: -410.731 where: short stacking energy: -162.329 Base-Backbone interact. energy: 2.349 local terms energy: -163.289664 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -9.926 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -699.492592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.492592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.492592 (E_RNA) where: Base-Base interactions energy: -403.493 where: short stacking energy: -157.113 Base-Backbone interact. energy: 0.457 local terms energy: -170.456358 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -27.627 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: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -699.566572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.566572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366572 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -155.720 Base-Backbone interact. energy: 2.037 local terms energy: -169.640868 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -691.905928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.905928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.105928 (E_RNA) where: Base-Base interactions energy: -397.490 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.164 local terms energy: -166.452033 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -9.835 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -722.351166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.351166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.151166 (E_RNA) where: Base-Base interactions energy: -412.714 where: short stacking energy: -165.236 Base-Backbone interact. energy: 2.010 local terms energy: -178.447624 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -717.734796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.734796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.334796 (E_RNA) where: Base-Base interactions energy: -414.215 where: short stacking energy: -164.601 Base-Backbone interact. energy: 1.810 local terms energy: -173.929588 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -727.400732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.400732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.200732 (E_RNA) where: Base-Base interactions energy: -415.971 where: short stacking energy: -165.919 Base-Backbone interact. energy: 1.837 local terms energy: -180.066510 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -715.570311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.570311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.370311 (E_RNA) where: Base-Base interactions energy: -405.923 where: short stacking energy: -159.343 Base-Backbone interact. energy: 1.702 local terms energy: -178.149209 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -10.952 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -703.987119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.987119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.187119 (E_RNA) where: Base-Base interactions energy: -407.359 where: short stacking energy: -162.214 Base-Backbone interact. energy: 1.257 local terms energy: -170.085102 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -703.709525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.709525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.109525 (E_RNA) where: Base-Base interactions energy: -402.520 where: short stacking energy: -159.468 Base-Backbone interact. energy: 2.095 local terms energy: -173.684882 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -714.317162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.317162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.117162 (E_RNA) where: Base-Base interactions energy: -406.246 where: short stacking energy: -155.866 Base-Backbone interact. energy: 2.484 local terms energy: -177.355518 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -700.630960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.630960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830960 (E_RNA) where: Base-Base interactions energy: -400.587 where: short stacking energy: -154.694 Base-Backbone interact. energy: 1.239 local terms energy: -173.482611 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -9.511 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -694.663611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.663611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.063611 (E_RNA) where: Base-Base interactions energy: -391.736 where: short stacking energy: -145.378 Base-Backbone interact. energy: 1.875 local terms energy: -175.203005 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -691.171045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.171045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.371045 (E_RNA) where: Base-Base interactions energy: -394.662 where: short stacking energy: -153.999 Base-Backbone interact. energy: 1.278 local terms energy: -169.987197 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -725.476875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.476875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.276875 (E_RNA) where: Base-Base interactions energy: -415.141 where: short stacking energy: -163.137 Base-Backbone interact. energy: 2.129 local terms energy: -179.265696 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: -133.200 (S_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: 202 Temperature: 0.950000 Total energy: -713.804055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.804055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.604055 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -158.603 Base-Backbone interact. energy: 2.085 local terms energy: -180.025171 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -719.832882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.832882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.632882 (E_RNA) where: Base-Base interactions energy: -406.765 where: short stacking energy: -159.326 Base-Backbone interact. energy: 2.652 local terms energy: -182.520137 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -719.983046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.983046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.783046 (E_RNA) where: Base-Base interactions energy: -409.948 where: short stacking energy: -161.231 Base-Backbone interact. energy: 2.014 local terms energy: -178.849511 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -712.162636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.162636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.762636 (E_RNA) where: Base-Base interactions energy: -405.485 where: short stacking energy: -162.823 Base-Backbone interact. energy: 2.134 local terms energy: -177.411235 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -703.596612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.596612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.396612 (E_RNA) where: Base-Base interactions energy: -407.361 where: short stacking energy: -158.333 Base-Backbone interact. energy: 2.049 local terms energy: -165.084456 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -695.192194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.192194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.392194 (E_RNA) where: Base-Base interactions energy: -397.402 where: short stacking energy: -153.537 Base-Backbone interact. energy: 0.978 local terms energy: -170.967745 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -697.772730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.772730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.172730 (E_RNA) where: Base-Base interactions energy: -397.916 where: short stacking energy: -152.410 Base-Backbone interact. energy: 1.849 local terms energy: -172.105355 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -690.562314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.562314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.762314 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -155.588 Base-Backbone interact. energy: 1.833 local terms energy: -167.219749 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -694.608008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.608008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.808008 (E_RNA) where: Base-Base interactions energy: -398.371 where: short stacking energy: -151.626 Base-Backbone interact. energy: 2.064 local terms energy: -170.501211 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -10.365 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -719.831844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.831844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.431844 (E_RNA) where: Base-Base interactions energy: -411.378 where: short stacking energy: -164.891 Base-Backbone interact. energy: 2.830 local terms energy: -179.883949 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -718.080565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.080565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.880565 (E_RNA) where: Base-Base interactions energy: -407.145 where: short stacking energy: -159.211 Base-Backbone interact. energy: 1.013 local terms energy: -178.749290 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: -133.200 (S_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: 203 Temperature: 1.000000 Total energy: -716.585169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.585169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.385169 (E_RNA) where: Base-Base interactions energy: -405.984 where: short stacking energy: -157.572 Base-Backbone interact. energy: 2.094 local terms energy: -179.495299 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -704.595053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.595053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.595053 (E_RNA) where: Base-Base interactions energy: -406.480 where: short stacking energy: -154.274 Base-Backbone interact. energy: 1.961 local terms energy: -174.076515 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -720.482292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.482292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.282292 (E_RNA) where: Base-Base interactions energy: -413.416 where: short stacking energy: -165.290 Base-Backbone interact. energy: 2.053 local terms energy: -175.919282 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -700.890211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.890211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.090211 (E_RNA) where: Base-Base interactions energy: -403.209 where: short stacking energy: -158.776 Base-Backbone interact. energy: 1.086 local terms energy: -170.966870 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -693.650492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.650492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.850492 (E_RNA) where: Base-Base interactions energy: -395.406 where: short stacking energy: -149.633 Base-Backbone interact. energy: 1.952 local terms energy: -172.396550 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -692.220986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.220986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.220986 (E_RNA) where: Base-Base interactions energy: -398.032 where: short stacking energy: -147.575 Base-Backbone interact. energy: 1.514 local terms energy: -169.703066 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -40.028 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: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -697.036728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.036728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.436728 (E_RNA) where: Base-Base interactions energy: -398.788 where: short stacking energy: -154.278 Base-Backbone interact. energy: 2.110 local terms energy: -170.758973 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -8.890 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -702.902631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.902631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.502631 (E_RNA) where: Base-Base interactions energy: -407.035 where: short stacking energy: -160.459 Base-Backbone interact. energy: 1.982 local terms energy: -166.449859 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -723.884463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.884463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.484463 (E_RNA) where: Base-Base interactions energy: -415.963 where: short stacking energy: -167.026 Base-Backbone interact. energy: 2.646 local terms energy: -179.167176 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -721.564334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.564334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.364334 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -164.628 Base-Backbone interact. energy: 1.743 local terms energy: -174.232752 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: -133.200 (S_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: -716.178148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.178148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.978148 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -161.117 Base-Backbone interact. energy: 1.979 local terms energy: -175.730447 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: -133.200 (S_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: 204 Temperature: 1.050000 Total energy: -709.839834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.839834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.039834 (E_RNA) where: Base-Base interactions energy: -405.398 where: short stacking energy: -162.654 Base-Backbone interact. energy: 1.305 local terms energy: -177.946820 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -700.980495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.980495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.980495 (E_RNA) where: Base-Base interactions energy: -401.126 where: short stacking energy: -155.857 Base-Backbone interact. energy: 1.256 local terms energy: -175.109986 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -42.762 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: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -726.401735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.401735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.201735 (E_RNA) where: Base-Base interactions energy: -415.118 where: short stacking energy: -167.588 Base-Backbone interact. energy: 2.001 local terms energy: -180.084382 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -693.587084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.587084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.987084 (E_RNA) where: Base-Base interactions energy: -396.945 where: short stacking energy: -151.011 Base-Backbone interact. energy: 2.029 local terms energy: -169.071109 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -10.212 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -700.268574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.268574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.668574 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -160.516 Base-Backbone interact. energy: 1.156 local terms energy: -167.796527 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -10.620 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -697.796672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.796672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.996672 (E_RNA) where: Base-Base interactions energy: -404.088 where: short stacking energy: -162.824 Base-Backbone interact. energy: 2.258 local terms energy: -168.167406 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -9.682 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -685.526725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.526725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.526725 (E_RNA) where: Base-Base interactions energy: -392.710 where: short stacking energy: -146.419 Base-Backbone interact. energy: 1.731 local terms energy: -168.547947 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -28.120 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: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -726.987958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.987958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.787958 (E_RNA) where: Base-Base interactions energy: -415.647 where: short stacking energy: -168.255 Base-Backbone interact. energy: 3.147 local terms energy: -181.288213 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -43.386 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -724.916021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.916021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.516021 (E_RNA) where: Base-Base interactions energy: -417.365 where: short stacking energy: -168.011 Base-Backbone interact. energy: 2.045 local terms energy: -178.196558 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: -131.400 (S_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: 205 Temperature: 1.000000 Total energy: -722.812532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.812532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.612532 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -163.420 Base-Backbone interact. energy: 1.918 local terms energy: -182.586416 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -707.914835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.914835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.514835 (E_RNA) where: Base-Base interactions energy: -402.949 where: short stacking energy: -152.549 Base-Backbone interact. energy: 1.919 local terms energy: -175.484439 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -698.277967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.277967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.477967 (E_RNA) where: Base-Base interactions energy: -397.092 where: short stacking energy: -157.229 Base-Backbone interact. energy: 0.999 local terms energy: -174.385733 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -720.295435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.295435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.095435 (E_RNA) where: Base-Base interactions energy: -416.490 where: short stacking energy: -166.424 Base-Backbone interact. energy: 1.796 local terms energy: -172.401348 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -717.407999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.407999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.007999 (E_RNA) where: Base-Base interactions energy: -410.819 where: short stacking energy: -158.815 Base-Backbone interact. energy: 1.222 local terms energy: -176.411012 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -11.486 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -705.237820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.237820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.037820 (E_RNA) where: Base-Base interactions energy: -397.782 where: short stacking energy: -157.418 Base-Backbone interact. energy: 2.066 local terms energy: -176.322094 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -686.848462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.848462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.848463 (E_RNA) where: Base-Base interactions energy: -396.199 where: short stacking energy: -152.817 Base-Backbone interact. energy: 1.955 local terms energy: -166.604392 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -41.081 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: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -680.097336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.097336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.097336 (E_RNA) where: Base-Base interactions energy: -389.041 where: short stacking energy: -151.343 Base-Backbone interact. energy: 2.047 local terms energy: -167.103528 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -39.645 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: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -723.973449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.973449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.573449 (E_RNA) where: Base-Base interactions energy: -411.059 where: short stacking energy: -165.293 Base-Backbone interact. energy: 1.487 local terms energy: -183.000780 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -723.731513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.731513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531513 (E_RNA) where: Base-Base interactions energy: -414.420 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.074 local terms energy: -176.037111 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -721.480421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.480421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.280421 (E_RNA) where: Base-Base interactions energy: -411.172 where: short stacking energy: -157.094 Base-Backbone interact. energy: 1.902 local terms energy: -179.010764 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -717.750174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.750174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550174 (E_RNA) where: Base-Base interactions energy: -417.832 where: short stacking energy: -166.168 Base-Backbone interact. energy: 2.100 local terms energy: -168.818155 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -11.326 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -711.140981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.140981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.540981 (E_RNA) where: Base-Base interactions energy: -408.878 where: short stacking energy: -157.238 Base-Backbone interact. energy: 1.680 local terms energy: -174.343034 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -700.541216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.541216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.541216 (E_RNA) where: Base-Base interactions energy: -401.961 where: short stacking energy: -155.241 Base-Backbone interact. energy: 1.654 local terms energy: -174.234272 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -29.964 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: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -706.576005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.576005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.376005 (E_RNA) where: Base-Base interactions energy: -403.197 where: short stacking energy: -160.148 Base-Backbone interact. energy: 2.051 local terms energy: -172.229295 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -9.998 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -702.051419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.051419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.651419 (E_RNA) where: Base-Base interactions energy: -401.815 where: short stacking energy: -156.633 Base-Backbone interact. energy: 1.922 local terms energy: -170.758456 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -694.730092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.730092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.930092 (E_RNA) where: Base-Base interactions energy: -401.953 where: short stacking energy: -150.781 Base-Backbone interact. energy: 2.008 local terms energy: -166.985184 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -690.703043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.703043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.103043 (E_RNA) where: Base-Base interactions energy: -394.516 where: short stacking energy: -146.186 Base-Backbone interact. energy: 2.530 local terms energy: -169.117102 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -722.769574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.769574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.569574 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -165.622 Base-Backbone interact. energy: 1.799 local terms energy: -178.183425 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -724.484005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.484005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.284005 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -167.174 Base-Backbone interact. energy: 1.001 local terms energy: -176.393707 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -10.540 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -724.010788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.010788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.610788 (E_RNA) where: Base-Base interactions energy: -417.079 where: short stacking energy: -164.198 Base-Backbone interact. energy: 1.659 local terms energy: -177.190851 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -715.671867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.671867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.271867 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -159.371 Base-Backbone interact. energy: 0.684 local terms energy: -177.254663 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -717.443665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.443665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.243665 (E_RNA) where: Base-Base interactions energy: -413.210 where: short stacking energy: -162.660 Base-Backbone interact. energy: 2.058 local terms energy: -173.091519 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -699.423388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.423388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.623388 (E_RNA) where: Base-Base interactions energy: -401.251 where: short stacking energy: -156.929 Base-Backbone interact. energy: 1.973 local terms energy: -172.345317 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -697.755410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.755410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.755410 (E_RNA) where: Base-Base interactions energy: -403.178 where: short stacking energy: -151.357 Base-Backbone interact. energy: 0.702 local terms energy: -169.278946 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -696.701289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.701289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.901289 (E_RNA) where: Base-Base interactions energy: -399.850 where: short stacking energy: -150.346 Base-Backbone interact. energy: 1.867 local terms energy: -170.918199 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -696.618897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.618897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.818897 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -152.407 Base-Backbone interact. energy: 2.005 local terms energy: -171.957995 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -713.410607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.410607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.210607 (E_RNA) where: Base-Base interactions energy: -409.531 where: short stacking energy: -159.964 Base-Backbone interact. energy: 1.852 local terms energy: -172.531132 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -715.751212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.751212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.551212 (E_RNA) where: Base-Base interactions energy: -408.713 where: short stacking energy: -161.351 Base-Backbone interact. energy: 1.469 local terms energy: -175.307248 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -722.710376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.710376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.510376 (E_RNA) where: Base-Base interactions energy: -410.622 where: short stacking energy: -164.564 Base-Backbone interact. energy: 1.053 local terms energy: -179.941425 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -717.113166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.113166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.913166 (E_RNA) where: Base-Base interactions energy: -407.212 where: short stacking energy: -161.826 Base-Backbone interact. energy: 1.185 local terms energy: -177.886495 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -718.419926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.419926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.219926 (E_RNA) where: Base-Base interactions energy: -410.817 where: short stacking energy: -166.219 Base-Backbone interact. energy: 1.935 local terms energy: -176.338354 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -11.442 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: -133.200 (S_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: 208 Temperature: 1.100000 Total energy: -709.562683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.562683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.362683 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -165.873 Base-Backbone interact. energy: 1.792 local terms energy: -166.807617 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -8.998 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -718.667810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.667810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.467810 (E_RNA) where: Base-Base interactions energy: -416.088 where: short stacking energy: -163.575 Base-Backbone interact. energy: 1.835 local terms energy: -171.214739 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: -133.200 (S_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: 208 Temperature: 1.200000 Total energy: -702.934108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.934108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.934108 (E_RNA) where: Base-Base interactions energy: -404.646 where: short stacking energy: -153.586 Base-Backbone interact. energy: 1.915 local terms energy: -174.203552 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -696.359577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.359577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.559577 (E_RNA) where: Base-Base interactions energy: -399.191 where: short stacking energy: -152.509 Base-Backbone interact. energy: 1.554 local terms energy: -170.922567 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -686.247450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.247450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.447450 (E_RNA) where: Base-Base interactions energy: -386.968 where: short stacking energy: -145.547 Base-Backbone interact. energy: 2.559 local terms energy: -174.038022 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: -127.800 (S_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: 208 Temperature: 1.350000 Total energy: -685.951351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.951351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.151351 (E_RNA) where: Base-Base interactions energy: -389.259 where: short stacking energy: -149.327 Base-Backbone interact. energy: 0.573 local terms energy: -169.464877 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -723.151998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.151998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.951998 (E_RNA) where: Base-Base interactions energy: -412.877 where: short stacking energy: -165.769 Base-Backbone interact. energy: 2.124 local terms energy: -179.198500 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: -133.200 (S_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: 209 Temperature: 0.950000 Total energy: -705.920090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.920090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.120090 (E_RNA) where: Base-Base interactions energy: -400.019 where: short stacking energy: -156.743 Base-Backbone interact. energy: 1.991 local terms energy: -180.091783 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -722.188732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.188732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.988732 (E_RNA) where: Base-Base interactions energy: -412.175 where: short stacking energy: -164.437 Base-Backbone interact. energy: 2.103 local terms energy: -178.916148 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -721.173067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.173067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.973067 (E_RNA) where: Base-Base interactions energy: -411.523 where: short stacking energy: -161.867 Base-Backbone interact. energy: 1.125 local terms energy: -177.574638 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: -133.200 (S_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: 209 Temperature: 1.100000 Total energy: -697.009664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.009664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.809664 (E_RNA) where: Base-Base interactions energy: -394.971 where: short stacking energy: -144.666 Base-Backbone interact. energy: 1.103 local terms energy: -169.941520 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: -133.200 (S_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: 209 Temperature: 1.150000 Total energy: -715.534854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.534854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.334854 (E_RNA) where: Base-Base interactions energy: -407.453 where: short stacking energy: -161.121 Base-Backbone interact. energy: 1.551 local terms energy: -176.433320 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -704.090436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.090436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.090436 (E_RNA) where: Base-Base interactions energy: -403.534 where: short stacking energy: -160.282 Base-Backbone interact. energy: 2.172 local terms energy: -176.728745 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -47.562 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: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -690.112132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.112132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.112132 (E_RNA) where: Base-Base interactions energy: -399.037 where: short stacking energy: -149.708 Base-Backbone interact. energy: 1.949 local terms energy: -167.023819 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -703.198080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.198080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.398080 (E_RNA) where: Base-Base interactions energy: -405.368 where: short stacking energy: -162.424 Base-Backbone interact. energy: 1.962 local terms energy: -171.991681 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: -127.800 (S_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: 209 Temperature: 1.350000 Total energy: -692.781164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.781164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.981164 (E_RNA) where: Base-Base interactions energy: -395.916 where: short stacking energy: -154.338 Base-Backbone interact. energy: 1.761 local terms energy: -170.825196 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -8.585 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -722.366577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.366577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.166577 (E_RNA) where: Base-Base interactions energy: -409.555 where: short stacking energy: -162.049 Base-Backbone interact. energy: 2.116 local terms energy: -181.727309 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: -133.200 (S_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: 210 Temperature: 0.950000 Total energy: -702.981724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.981724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.381724 (E_RNA) where: Base-Base interactions energy: -403.565 where: short stacking energy: -152.793 Base-Backbone interact. energy: 1.689 local terms energy: -171.504904 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -723.885405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.885405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.685405 (E_RNA) where: Base-Base interactions energy: -413.775 where: short stacking energy: -165.405 Base-Backbone interact. energy: 1.966 local terms energy: -178.875722 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: -133.200 (S_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: -717.673098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.673098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.473098 (E_RNA) where: Base-Base interactions energy: -410.677 where: short stacking energy: -163.687 Base-Backbone interact. energy: 1.927 local terms energy: -175.723024 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: -133.200 (S_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: 210 Temperature: 1.100000 Total energy: -706.830589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.830589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.230589 (E_RNA) where: Base-Base interactions energy: -406.321 where: short stacking energy: -161.082 Base-Backbone interact. energy: 1.750 local terms energy: -172.660235 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -710.318027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.318027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.118027 (E_RNA) where: Base-Base interactions energy: -405.377 where: short stacking energy: -155.972 Base-Backbone interact. energy: 2.091 local terms energy: -173.831767 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -10.648 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -707.433699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.433699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.433699 (E_RNA) where: Base-Base interactions energy: -409.064 where: short stacking energy: -159.570 Base-Backbone interact. energy: 1.868 local terms energy: -174.237556 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -697.734528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.734528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.934528 (E_RNA) where: Base-Base interactions energy: -402.417 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.269 local terms energy: -167.248447 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -9.080 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -702.462568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.462568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.862568 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -163.866 Base-Backbone interact. energy: 1.934 local terms energy: -172.849920 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: -129.600 (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: 210 Temperature: 1.350000 Total energy: -706.962017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.962017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.762017 (E_RNA) where: Base-Base interactions energy: -402.791 where: short stacking energy: -155.443 Base-Backbone interact. energy: 1.843 local terms energy: -172.814025 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -12.083 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: -133.200 (S_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: 211 Temperature: 0.900000 Total energy: -719.170588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.170588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.970588 (E_RNA) where: Base-Base interactions energy: -415.498 where: short stacking energy: -164.254 Base-Backbone interact. energy: 2.063 local terms energy: -172.534724 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -9.113 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -726.193441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.193441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.993441 (E_RNA) where: Base-Base interactions energy: -411.873 where: short stacking energy: -161.686 Base-Backbone interact. energy: 1.658 local terms energy: -182.779155 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -712.987554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.987554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.387554 (E_RNA) where: Base-Base interactions energy: -413.327 where: short stacking energy: -152.536 Base-Backbone interact. energy: 1.958 local terms energy: -172.017952 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -710.335879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.335879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.535879 (E_RNA) where: Base-Base interactions energy: -407.861 where: short stacking energy: -156.866 Base-Backbone interact. energy: 0.574 local terms energy: -175.248526 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -715.129833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.129833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.929833 (E_RNA) where: Base-Base interactions energy: -411.616 where: short stacking energy: -163.442 Base-Backbone interact. energy: 2.115 local terms energy: -172.428569 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -9.498 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: -133.200 (S_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: 211 Temperature: 1.150000 Total energy: -698.832467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.832467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.232467 (E_RNA) where: Base-Base interactions energy: -406.743 where: short stacking energy: -159.297 Base-Backbone interact. energy: 1.879 local terms energy: -164.368365 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -707.750677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.750677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.550677 (E_RNA) where: Base-Base interactions energy: -401.828 where: short stacking energy: -158.285 Base-Backbone interact. energy: 1.487 local terms energy: -174.209651 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -695.696250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.696250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.696250 (E_RNA) where: Base-Base interactions energy: -397.647 where: short stacking energy: -155.734 Base-Backbone interact. energy: 1.783 local terms energy: -173.832543 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -694.896187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.896187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.096187 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -157.805 Base-Backbone interact. energy: 1.496 local terms energy: -163.693364 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -10.311 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: -127.800 (S_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: 211 Temperature: 1.350000 Total energy: -702.090700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.090700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.690700 (E_RNA) where: Base-Base interactions energy: -404.401 where: short stacking energy: -158.226 Base-Backbone interact. energy: 1.817 local terms energy: -168.106745 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -723.891419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.891419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691419 (E_RNA) where: Base-Base interactions energy: -414.538 where: short stacking energy: -162.637 Base-Backbone interact. energy: 2.003 local terms energy: -178.156470 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: -133.200 (S_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: -720.616155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.616155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.416155 (E_RNA) where: Base-Base interactions energy: -415.554 where: short stacking energy: -166.004 Base-Backbone interact. energy: 1.344 local terms energy: -173.205907 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: -133.200 (S_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: 212 Temperature: 1.000000 Total energy: -717.795775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.795775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.595775 (E_RNA) where: Base-Base interactions energy: -412.226 where: short stacking energy: -163.030 Base-Backbone interact. energy: 1.832 local terms energy: -174.202573 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -714.082411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.082411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482411 (E_RNA) where: Base-Base interactions energy: -417.153 where: short stacking energy: -161.320 Base-Backbone interact. energy: 1.975 local terms energy: -169.303988 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -11.589 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -714.983094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.983094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.783094 (E_RNA) where: Base-Base interactions energy: -410.739 where: short stacking energy: -163.906 Base-Backbone interact. energy: 2.034 local terms energy: -173.077939 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: -133.200 (S_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: 212 Temperature: 1.150000 Total energy: -703.230354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.230354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.430354 (E_RNA) where: Base-Base interactions energy: -401.925 where: short stacking energy: -156.197 Base-Backbone interact. energy: 1.775 local terms energy: -175.280985 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -696.103408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.103408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.303408 (E_RNA) where: Base-Base interactions energy: -402.752 where: short stacking energy: -155.948 Base-Backbone interact. energy: 1.931 local terms energy: -167.482505 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -706.671402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.671402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.271402 (E_RNA) where: Base-Base interactions energy: -403.369 where: short stacking energy: -157.971 Base-Backbone interact. energy: 0.843 local terms energy: -172.745441 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -709.395455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.395455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.995455 (E_RNA) where: Base-Base interactions energy: -407.662 where: short stacking energy: -162.536 Base-Backbone interact. energy: 2.561 local terms energy: -172.894284 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -10.978 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -692.418325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.418325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.618325 (E_RNA) where: Base-Base interactions energy: -399.366 where: short stacking energy: -149.881 Base-Backbone interact. energy: 3.464 local terms energy: -168.716412 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -721.032851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.032851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.832851 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -157.221 Base-Backbone interact. energy: 1.608 local terms energy: -183.125064 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -713.548481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.548481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.748481 (E_RNA) where: Base-Base interactions energy: -410.293 where: short stacking energy: -156.350 Base-Backbone interact. energy: 1.236 local terms energy: -176.691516 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -714.669828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.669828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.469828 (E_RNA) where: Base-Base interactions energy: -407.618 where: short stacking energy: -160.822 Base-Backbone interact. energy: 2.082 local terms energy: -175.934272 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: -133.200 (S_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: 213 Temperature: 1.050000 Total energy: -704.506450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.506450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.706450 (E_RNA) where: Base-Base interactions energy: -407.313 where: short stacking energy: -155.333 Base-Backbone interact. energy: 0.613 local terms energy: -170.005656 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -710.053123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.053123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.253123 (E_RNA) where: Base-Base interactions energy: -406.280 where: short stacking energy: -157.649 Base-Backbone interact. energy: 0.795 local terms energy: -176.768707 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: -127.800 (S_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: 213 Temperature: 1.150000 Total energy: -707.482322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.482322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.682322 (E_RNA) where: Base-Base interactions energy: -406.436 where: short stacking energy: -164.223 Base-Backbone interact. energy: 1.011 local terms energy: -174.257078 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -11.780 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -699.265299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.265299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.265299 (E_RNA) where: Base-Base interactions energy: -400.208 where: short stacking energy: -159.105 Base-Backbone interact. energy: 0.628 local terms energy: -173.686121 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -704.317986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.317986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.917986 (E_RNA) where: Base-Base interactions energy: -403.834 where: short stacking energy: -157.230 Base-Backbone interact. energy: 1.708 local terms energy: -170.792687 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -699.483969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.483969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.083969 (E_RNA) where: Base-Base interactions energy: -403.213 where: short stacking energy: -160.678 Base-Backbone interact. energy: 1.842 local terms energy: -166.713264 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -8.049 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -693.363441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.363441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.763441 (E_RNA) where: Base-Base interactions energy: -394.487 where: short stacking energy: -152.364 Base-Backbone interact. energy: 0.908 local terms energy: -170.184824 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -724.844797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.844797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.644797 (E_RNA) where: Base-Base interactions energy: -409.881 where: short stacking energy: -160.411 Base-Backbone interact. energy: 2.015 local terms energy: -183.779275 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -724.055446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.055446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.655446 (E_RNA) where: Base-Base interactions energy: -414.833 where: short stacking energy: -163.687 Base-Backbone interact. energy: 1.124 local terms energy: -178.946418 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -712.482105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.482105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.282105 (E_RNA) where: Base-Base interactions energy: -404.469 where: short stacking energy: -161.329 Base-Backbone interact. energy: 1.165 local terms energy: -175.977985 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: -133.200 (S_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: -712.078239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.078239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.878239 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -163.797 Base-Backbone interact. energy: 1.893 local terms energy: -168.624445 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: -133.200 (S_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: 214 Temperature: 1.100000 Total energy: -705.198085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.198085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.398085 (E_RNA) where: Base-Base interactions energy: -401.098 where: short stacking energy: -155.804 Base-Backbone interact. energy: 0.679 local terms energy: -176.979219 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -710.059817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.059817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.859817 (E_RNA) where: Base-Base interactions energy: -405.401 where: short stacking energy: -160.656 Base-Backbone interact. energy: 1.852 local terms energy: -173.310697 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -699.396909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.396909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.596909 (E_RNA) where: Base-Base interactions energy: -399.891 where: short stacking energy: -154.837 Base-Backbone interact. energy: 2.399 local terms energy: -174.105049 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -693.446326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.446326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.646326 (E_RNA) where: Base-Base interactions energy: -396.610 where: short stacking energy: -152.834 Base-Backbone interact. energy: 1.869 local terms energy: -170.905548 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -703.303328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.303328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.503328 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -160.091 Base-Backbone interact. energy: -1.870 local terms energy: -168.869790 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -11.504 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -691.557908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.557908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.757908 (E_RNA) where: Base-Base interactions energy: -395.466 where: short stacking energy: -147.512 Base-Backbone interact. energy: 1.705 local terms energy: -169.996854 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -722.669242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.669242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.469242 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -161.659 Base-Backbone interact. energy: 2.061 local terms energy: -179.659040 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -725.953732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.953732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.753732 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -163.889 Base-Backbone interact. energy: 2.005 local terms energy: -181.978739 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: -133.200 (S_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: 215 Temperature: 1.000000 Total energy: -725.418514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.418514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.218514 (E_RNA) where: Base-Base interactions energy: -415.231 where: short stacking energy: -165.590 Base-Backbone interact. energy: 2.175 local terms energy: -179.162274 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: -133.200 (S_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: 215 Temperature: 1.050000 Total energy: -712.837006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.837006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.637006 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -161.517 Base-Backbone interact. energy: 2.092 local terms energy: -177.391117 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: -133.200 (S_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: 215 Temperature: 1.100000 Total energy: -695.192980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.192980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.192980 (E_RNA) where: Base-Base interactions energy: -398.269 where: short stacking energy: -151.748 Base-Backbone interact. energy: -0.688 local terms energy: -170.235991 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -25.843 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: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -697.957933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.957933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.957933 (E_RNA) where: Base-Base interactions energy: -409.488 where: short stacking energy: -161.524 Base-Backbone interact. energy: 2.479 local terms energy: -164.949553 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -10.853 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -26.580 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: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -704.861368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.861368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.461368 (E_RNA) where: Base-Base interactions energy: -403.314 where: short stacking energy: -160.122 Base-Backbone interact. energy: 2.118 local terms energy: -172.265217 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -701.979234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.979234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.779234 (E_RNA) where: Base-Base interactions energy: -402.484 where: short stacking energy: -155.399 Base-Backbone interact. energy: 2.110 local terms energy: -168.404439 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -10.266 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -705.886375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.886375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.286375 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -157.536 Base-Backbone interact. energy: 0.923 local terms energy: -174.339368 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: -129.600 (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: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -696.941042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.941042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.741042 (E_RNA) where: Base-Base interactions energy: -394.995 where: short stacking energy: -155.806 Base-Backbone interact. energy: 2.064 local terms energy: -170.809528 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -724.118366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.118366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.918366 (E_RNA) where: Base-Base interactions energy: -410.559 where: short stacking energy: -163.045 Base-Backbone interact. energy: 2.143 local terms energy: -182.502916 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -723.380687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.380687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.180687 (E_RNA) where: Base-Base interactions energy: -405.933 where: short stacking energy: -160.993 Base-Backbone interact. energy: 0.325 local terms energy: -184.572301 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: -133.200 (S_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: 216 Temperature: 1.000000 Total energy: -718.454071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.454071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054071 (E_RNA) where: Base-Base interactions energy: -406.200 where: short stacking energy: -159.899 Base-Backbone interact. energy: 1.930 local terms energy: -182.784313 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -708.357147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.357147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.157147 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -160.015 Base-Backbone interact. energy: 2.053 local terms energy: -167.817140 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -11.139 flat angles C4'-P-C4' energy: -38.037 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -704.853053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.853053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.053053 (E_RNA) where: Base-Base interactions energy: -406.839 where: short stacking energy: -160.451 Base-Backbone interact. energy: 1.443 local terms energy: -171.657097 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -698.427607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.427607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.427607 (E_RNA) where: Base-Base interactions energy: -412.331 where: short stacking energy: -162.009 Base-Backbone interact. energy: 3.310 local terms energy: -163.406687 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -10.739 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -29.868 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: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -706.879868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.879868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.679868 (E_RNA) where: Base-Base interactions energy: -401.248 where: short stacking energy: -157.099 Base-Backbone interact. energy: 3.292 local terms energy: -175.723014 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -691.993084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.993084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.193084 (E_RNA) where: Base-Base interactions energy: -400.663 where: short stacking energy: -158.434 Base-Backbone interact. energy: 2.925 local terms energy: -166.455326 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -700.268255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.268255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.868255 (E_RNA) where: Base-Base interactions energy: -394.107 where: short stacking energy: -151.492 Base-Backbone interact. energy: 3.685 local terms energy: -178.445959 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -695.348434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.348434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.748434 (E_RNA) where: Base-Base interactions energy: -402.867 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.018 local terms energy: -162.863210 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -721.497067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.497067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.297067 (E_RNA) where: Base-Base interactions energy: -409.346 where: short stacking energy: -156.430 Base-Backbone interact. energy: 1.285 local terms energy: -180.236231 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -715.131631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.131631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.331631 (E_RNA) where: Base-Base interactions energy: -410.320 where: short stacking energy: -150.533 Base-Backbone interact. energy: 0.369 local terms energy: -177.380656 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -721.820602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.820602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.620602 (E_RNA) where: Base-Base interactions energy: -409.730 where: short stacking energy: -161.554 Base-Backbone interact. energy: 1.950 local terms energy: -180.840633 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: -133.200 (S_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: 217 Temperature: 1.050000 Total energy: -712.544303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.544303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.144303 (E_RNA) where: Base-Base interactions energy: -406.898 where: short stacking energy: -161.953 Base-Backbone interact. energy: 1.244 local terms energy: -175.489967 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -713.862119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.862119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.662119 (E_RNA) where: Base-Base interactions energy: -403.208 where: short stacking energy: -163.524 Base-Backbone interact. energy: 1.882 local terms energy: -179.335881 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -704.522317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.522317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.122317 (E_RNA) where: Base-Base interactions energy: -400.135 where: short stacking energy: -158.422 Base-Backbone interact. energy: 2.122 local terms energy: -175.110020 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -10.703 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -695.479496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.479496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.879496 (E_RNA) where: Base-Base interactions energy: -400.567 where: short stacking energy: -151.171 Base-Backbone interact. energy: 2.763 local terms energy: -168.074861 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -704.094425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.094425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.894425 (E_RNA) where: Base-Base interactions energy: -399.992 where: short stacking energy: -159.815 Base-Backbone interact. energy: 2.095 local terms energy: -172.997920 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -692.367831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.367831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.567831 (E_RNA) where: Base-Base interactions energy: -395.347 where: short stacking energy: -150.558 Base-Backbone interact. energy: 1.059 local terms energy: -170.280331 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -708.128967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.128967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.528967 (E_RNA) where: Base-Base interactions energy: -406.383 where: short stacking energy: -158.789 Base-Backbone interact. energy: 1.988 local terms energy: -174.134033 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -9.309 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -722.332863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.332863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.932863 (E_RNA) where: Base-Base interactions energy: -412.929 where: short stacking energy: -165.254 Base-Backbone interact. energy: 1.896 local terms energy: -179.900442 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -719.262206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.262206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.862206 (E_RNA) where: Base-Base interactions energy: -412.029 where: short stacking energy: -165.185 Base-Backbone interact. energy: 1.915 local terms energy: -177.748062 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: -131.400 (S_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: 218 Temperature: 1.000000 Total energy: -702.624414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.624414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.024414 (E_RNA) where: Base-Base interactions energy: -401.356 where: short stacking energy: -152.900 Base-Backbone interact. energy: 1.892 local terms energy: -173.560364 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -715.924767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.924767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.724767 (E_RNA) where: Base-Base interactions energy: -411.945 where: short stacking energy: -153.210 Base-Backbone interact. energy: 2.041 local terms energy: -172.820749 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -710.824320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.824320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424320 (E_RNA) where: Base-Base interactions energy: -406.955 where: short stacking energy: -164.692 Base-Backbone interact. energy: 2.019 local terms energy: -174.488972 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -703.716067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.716067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.516067 (E_RNA) where: Base-Base interactions energy: -396.120 where: short stacking energy: -151.072 Base-Backbone interact. energy: 1.796 local terms energy: -176.192130 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -699.195066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.195066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.395066 (E_RNA) where: Base-Base interactions energy: -398.732 where: short stacking energy: -156.337 Base-Backbone interact. energy: 2.056 local terms energy: -174.719321 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -700.310003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.310003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.510003 (E_RNA) where: Base-Base interactions energy: -401.204 where: short stacking energy: -155.545 Base-Backbone interact. energy: 1.205 local terms energy: -172.510991 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -682.922173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.922173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.122173 (E_RNA) where: Base-Base interactions energy: -394.213 where: short stacking energy: -150.921 Base-Backbone interact. energy: 0.915 local terms energy: -161.824010 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -693.457623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.457623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.457623 (E_RNA) where: Base-Base interactions energy: -397.872 where: short stacking energy: -151.794 Base-Backbone interact. energy: 0.449 local terms energy: -170.034221 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -724.355259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.355259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.155259 (E_RNA) where: Base-Base interactions energy: -415.823 where: short stacking energy: -166.828 Base-Backbone interact. energy: 2.005 local terms energy: -177.336678 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -715.600931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.600931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.200931 (E_RNA) where: Base-Base interactions energy: -407.295 where: short stacking energy: -162.255 Base-Backbone interact. energy: 1.865 local terms energy: -178.771458 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -11.191 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -708.779917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.779917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.979917 (E_RNA) where: Base-Base interactions energy: -407.755 where: short stacking energy: -159.583 Base-Backbone interact. energy: 1.053 local terms energy: -174.278318 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -716.667223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.667223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.467223 (E_RNA) where: Base-Base interactions energy: -412.637 where: short stacking energy: -164.622 Base-Backbone interact. energy: 1.439 local terms energy: -172.269299 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -10.657 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -707.356017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.356017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.556017 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -157.762 Base-Backbone interact. energy: 1.948 local terms energy: -167.681760 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: -127.800 (S_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: 219 Temperature: 1.150000 Total energy: -710.890512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.890512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690512 (E_RNA) where: Base-Base interactions energy: -405.875 where: short stacking energy: -157.796 Base-Backbone interact. energy: 1.057 local terms energy: -172.872940 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -11.343 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -686.310916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.310916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.510916 (E_RNA) where: Base-Base interactions energy: -390.339 where: short stacking energy: -141.275 Base-Backbone interact. energy: 1.456 local terms energy: -169.627420 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -689.854992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.854992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.454992 (E_RNA) where: Base-Base interactions energy: -397.062 where: short stacking energy: -151.697 Base-Backbone interact. energy: 1.815 local terms energy: -163.207156 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: -131.400 (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: 219 Temperature: 1.300000 Total energy: -686.853238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.853238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.053238 (E_RNA) where: Base-Base interactions energy: -388.649 where: short stacking energy: -151.514 Base-Backbone interact. energy: 2.015 local terms energy: -172.418986 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -696.172310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.172310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.972310 (E_RNA) where: Base-Base interactions energy: -393.280 where: short stacking energy: -152.403 Base-Backbone interact. energy: 1.982 local terms energy: -171.674289 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -722.693261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.693261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.493261 (E_RNA) where: Base-Base interactions energy: -410.685 where: short stacking energy: -163.023 Base-Backbone interact. energy: 1.614 local terms energy: -180.422172 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -722.834625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.834625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.634625 (E_RNA) where: Base-Base interactions energy: -411.540 where: short stacking energy: -162.459 Base-Backbone interact. energy: 2.064 local terms energy: -180.159077 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -721.072143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.072143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.672143 (E_RNA) where: Base-Base interactions energy: -414.545 where: short stacking energy: -166.992 Base-Backbone interact. energy: 3.381 local terms energy: -178.508518 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -698.843676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.843676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.843676 (E_RNA) where: Base-Base interactions energy: -400.367 where: short stacking energy: -150.773 Base-Backbone interact. energy: 2.223 local terms energy: -174.699469 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -28.625 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: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -714.965109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.965109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.765109 (E_RNA) where: Base-Base interactions energy: -405.026 where: short stacking energy: -157.964 Base-Backbone interact. energy: 1.926 local terms energy: -178.665160 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -706.181350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.181350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.781350 (E_RNA) where: Base-Base interactions energy: -403.493 where: short stacking energy: -163.061 Base-Backbone interact. energy: 2.084 local terms energy: -173.372512 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -701.898261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.898261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.098261 (E_RNA) where: Base-Base interactions energy: -401.376 where: short stacking energy: -155.354 Base-Backbone interact. energy: 1.554 local terms energy: -174.276233 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -693.930759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.930759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.730759 (E_RNA) where: Base-Base interactions energy: -395.115 where: short stacking energy: -149.792 Base-Backbone interact. energy: 2.193 local terms energy: -167.808843 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -699.506988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.506988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.706988 (E_RNA) where: Base-Base interactions energy: -403.344 where: short stacking energy: -155.506 Base-Backbone interact. energy: 1.980 local terms energy: -170.343696 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -691.151520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.151520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.951520 (E_RNA) where: Base-Base interactions energy: -392.459 where: short stacking energy: -155.844 Base-Backbone interact. energy: 2.214 local terms energy: -167.706432 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -723.399504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.399504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199504 (E_RNA) where: Base-Base interactions energy: -415.904 where: short stacking energy: -164.910 Base-Backbone interact. energy: 2.046 local terms energy: -176.340846 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -719.328123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.328123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.728123 (E_RNA) where: Base-Base interactions energy: -418.185 where: short stacking energy: -156.619 Base-Backbone interact. energy: 1.902 local terms energy: -173.445379 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -10.129 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -721.116773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.116773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.916773 (E_RNA) where: Base-Base interactions energy: -411.321 where: short stacking energy: -161.499 Base-Backbone interact. energy: 2.144 local terms energy: -178.739911 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -713.725471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.725471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.525471 (E_RNA) where: Base-Base interactions energy: -408.902 where: short stacking energy: -158.112 Base-Backbone interact. energy: 2.036 local terms energy: -173.659751 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -717.598674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.598674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.398674 (E_RNA) where: Base-Base interactions energy: -410.312 where: short stacking energy: -160.775 Base-Backbone interact. energy: 2.146 local terms energy: -176.233233 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -713.989413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.989413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.789413 (E_RNA) where: Base-Base interactions energy: -408.602 where: short stacking energy: -162.406 Base-Backbone interact. energy: 2.160 local terms energy: -174.347555 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -691.801240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.801240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.001240 (E_RNA) where: Base-Base interactions energy: -400.531 where: short stacking energy: -154.056 Base-Backbone interact. energy: 2.347 local terms energy: -165.817222 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: -127.800 (S_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: 221 Temperature: 1.250000 Total energy: -704.809713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.809713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.409713 (E_RNA) where: Base-Base interactions energy: -402.827 where: short stacking energy: -160.348 Base-Backbone interact. energy: 2.129 local terms energy: -172.711184 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -12.080 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -699.217100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.217100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.017100 (E_RNA) where: Base-Base interactions energy: -399.004 where: short stacking energy: -146.381 Base-Backbone interact. energy: 1.863 local terms energy: -168.875798 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -12.608 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -690.432096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.432096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.632096 (E_RNA) where: Base-Base interactions energy: -393.483 where: short stacking energy: -152.691 Base-Backbone interact. energy: 1.930 local terms energy: -171.078821 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -729.874846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.874846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.674846 (E_RNA) where: Base-Base interactions energy: -416.277 where: short stacking energy: -165.825 Base-Backbone interact. energy: 1.981 local terms energy: -182.378251 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -720.174944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.174944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.974944 (E_RNA) where: Base-Base interactions energy: -411.460 where: short stacking energy: -163.649 Base-Backbone interact. energy: 1.825 local terms energy: -177.340526 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -721.550793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.550793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.350793 (E_RNA) where: Base-Base interactions energy: -417.176 where: short stacking energy: -165.212 Base-Backbone interact. energy: 3.414 local terms energy: -174.589346 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -716.464631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.464631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.064631 (E_RNA) where: Base-Base interactions energy: -410.612 where: short stacking energy: -160.954 Base-Backbone interact. energy: 2.025 local terms energy: -176.477513 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -709.544938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.544938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.144938 (E_RNA) where: Base-Base interactions energy: -404.597 where: short stacking energy: -162.477 Base-Backbone interact. energy: 2.128 local terms energy: -175.676390 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -710.750828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.750828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.550828 (E_RNA) where: Base-Base interactions energy: -402.913 where: short stacking energy: -154.829 Base-Backbone interact. energy: 2.077 local terms energy: -176.714515 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: -133.200 (S_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: 222 Temperature: 1.200000 Total energy: -699.171370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.171370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.571370 (E_RNA) where: Base-Base interactions energy: -395.674 where: short stacking energy: -152.616 Base-Backbone interact. energy: 1.789 local terms energy: -175.686920 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -695.536252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.536252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.736252 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -156.461 Base-Backbone interact. energy: 1.984 local terms energy: -163.938515 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -706.295934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.295934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.095934 (E_RNA) where: Base-Base interactions energy: -404.893 where: short stacking energy: -153.828 Base-Backbone interact. energy: 1.851 local terms energy: -170.053583 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -10.563 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: -133.200 (S_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: 222 Temperature: 1.350000 Total energy: -696.155673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.155673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.355673 (E_RNA) where: Base-Base interactions energy: -398.786 where: short stacking energy: -154.162 Base-Backbone interact. energy: 1.975 local terms energy: -171.544423 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -726.501398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.501398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.301398 (E_RNA) where: Base-Base interactions energy: -416.669 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.111 local terms energy: -176.521121 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -727.177225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.177225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.977225 (E_RNA) where: Base-Base interactions energy: -414.295 where: short stacking energy: -164.449 Base-Backbone interact. energy: 2.026 local terms energy: -181.708375 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -716.266208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.266208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.066208 (E_RNA) where: Base-Base interactions energy: -411.193 where: short stacking energy: -163.141 Base-Backbone interact. energy: 1.864 local terms energy: -173.737293 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -717.140124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.140124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.740124 (E_RNA) where: Base-Base interactions energy: -408.040 where: short stacking energy: -161.141 Base-Backbone interact. energy: 1.720 local terms energy: -179.419367 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -715.706511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.706511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.506511 (E_RNA) where: Base-Base interactions energy: -414.546 where: short stacking energy: -168.167 Base-Backbone interact. energy: 3.348 local terms energy: -171.308537 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -11.101 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: -133.200 (S_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: 223 Temperature: 1.150000 Total energy: -711.293889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.293889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.093889 (E_RNA) where: Base-Base interactions energy: -402.288 where: short stacking energy: -157.507 Base-Backbone interact. energy: 1.081 local terms energy: -176.886818 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -697.263852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.263852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.663852 (E_RNA) where: Base-Base interactions energy: -395.713 where: short stacking energy: -151.788 Base-Backbone interact. energy: 1.508 local terms energy: -173.458535 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -701.610108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.610108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.410108 (E_RNA) where: Base-Base interactions energy: -400.787 where: short stacking energy: -159.334 Base-Backbone interact. energy: 2.185 local terms energy: -169.808356 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: -133.200 (S_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: 223 Temperature: 1.300000 Total energy: -704.721746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.721746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.521746 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -153.858 Base-Backbone interact. energy: 1.884 local terms energy: -171.124611 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: -133.200 (S_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: 223 Temperature: 1.350000 Total energy: -691.154096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.154096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.554096 (E_RNA) where: Base-Base interactions energy: -391.665 where: short stacking energy: -146.213 Base-Backbone interact. energy: 1.578 local terms energy: -171.467278 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -728.443347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.443347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.243347 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -168.141 Base-Backbone interact. energy: 2.102 local terms energy: -176.374737 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -725.099249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.099249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.899249 (E_RNA) where: Base-Base interactions energy: -416.589 where: short stacking energy: -168.068 Base-Backbone interact. energy: 2.147 local terms energy: -177.457654 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -716.399275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.399275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.199275 (E_RNA) where: Base-Base interactions energy: -412.464 where: short stacking energy: -165.464 Base-Backbone interact. energy: 2.083 local terms energy: -172.818252 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -717.692850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.692850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.492850 (E_RNA) where: Base-Base interactions energy: -407.260 where: short stacking energy: -160.830 Base-Backbone interact. energy: 2.149 local terms energy: -179.381969 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: -133.200 (S_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: 224 Temperature: 1.100000 Total energy: -704.131055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.131055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.331055 (E_RNA) where: Base-Base interactions energy: -400.881 where: short stacking energy: -162.205 Base-Backbone interact. energy: 1.111 local terms energy: -176.560202 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: -127.800 (S_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: 224 Temperature: 1.150000 Total energy: -708.442156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.442156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.242156 (E_RNA) where: Base-Base interactions energy: -406.111 where: short stacking energy: -158.271 Base-Backbone interact. energy: 2.101 local terms energy: -171.231499 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -712.552950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.552950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.352950 (E_RNA) where: Base-Base interactions energy: -404.601 where: short stacking energy: -161.368 Base-Backbone interact. energy: 1.745 local terms energy: -176.496957 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -10.904 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -698.063158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.063158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.463158 (E_RNA) where: Base-Base interactions energy: -395.182 where: short stacking energy: -147.104 Base-Backbone interact. energy: 1.488 local terms energy: -174.769591 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: -129.600 (S_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: 224 Temperature: 1.300000 Total energy: -687.676023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.676023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.676023 (E_RNA) where: Base-Base interactions energy: -396.397 where: short stacking energy: -154.147 Base-Backbone interact. energy: 1.676 local terms energy: -166.955164 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -37.217 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: 224 Temperature: 1.350000 Total energy: -689.403542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.403542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.603542 (E_RNA) where: Base-Base interactions energy: -400.239 where: short stacking energy: -152.810 Base-Backbone interact. energy: 1.335 local terms energy: -162.699959 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -730.335064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.335064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.135064 (E_RNA) where: Base-Base interactions energy: -415.800 where: short stacking energy: -161.756 Base-Backbone interact. energy: 1.437 local terms energy: -182.772551 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -726.667270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.667270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.467270 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -164.461 Base-Backbone interact. energy: 1.930 local terms energy: -179.666518 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -717.656368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.656368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.456368 (E_RNA) where: Base-Base interactions energy: -409.079 where: short stacking energy: -163.158 Base-Backbone interact. energy: 1.935 local terms energy: -177.312415 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: -133.200 (S_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: 225 Temperature: 1.050000 Total energy: -716.498841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.498841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.298841 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -160.487 Base-Backbone interact. energy: 1.763 local terms energy: -175.978968 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: -133.200 (S_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: 225 Temperature: 1.100000 Total energy: -708.931390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.931390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.531390 (E_RNA) where: Base-Base interactions energy: -405.524 where: short stacking energy: -162.589 Base-Backbone interact. energy: 1.869 local terms energy: -173.876444 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -707.734102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.734102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.134102 (E_RNA) where: Base-Base interactions energy: -398.882 where: short stacking energy: -159.863 Base-Backbone interact. energy: 2.335 local terms energy: -181.586524 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -701.342246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.342246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.342246 (E_RNA) where: Base-Base interactions energy: -406.686 where: short stacking energy: -164.436 Base-Backbone interact. energy: 2.368 local terms energy: -171.024072 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -708.850568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.850568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.650568 (E_RNA) where: Base-Base interactions energy: -399.408 where: short stacking energy: -157.116 Base-Backbone interact. energy: 1.893 local terms energy: -178.136230 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: -133.200 (S_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: 225 Temperature: 1.300000 Total energy: -694.949255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.949255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.549255 (E_RNA) where: Base-Base interactions energy: -401.134 where: short stacking energy: -157.361 Base-Backbone interact. energy: 1.746 local terms energy: -164.160618 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -10.685 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -691.242359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.242359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.242359 (E_RNA) where: Base-Base interactions energy: -395.589 where: short stacking energy: -152.567 Base-Backbone interact. energy: 1.677 local terms energy: -171.330100 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -28.954 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -728.208135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.208135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.008135 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -166.211 Base-Backbone interact. energy: 2.018 local terms energy: -180.803558 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -719.208040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.208040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.008040 (E_RNA) where: Base-Base interactions energy: -406.654 where: short stacking energy: -158.866 Base-Backbone interact. energy: 2.054 local terms energy: -181.408387 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: -133.200 (S_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: 226 Temperature: 1.000000 Total energy: -717.224289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.224289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.024289 (E_RNA) where: Base-Base interactions energy: -405.194 where: short stacking energy: -160.386 Base-Backbone interact. energy: 1.982 local terms energy: -180.811927 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -719.712817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.712817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.312817 (E_RNA) where: Base-Base interactions energy: -415.328 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.566 local terms energy: -172.419109 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -703.722649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.722649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.922649 (E_RNA) where: Base-Base interactions energy: -403.198 where: short stacking energy: -157.653 Base-Backbone interact. energy: 2.240 local terms energy: -174.964151 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -9.865 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: -127.800 (S_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: 226 Temperature: 1.150000 Total energy: -707.416235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.416235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.216235 (E_RNA) where: Base-Base interactions energy: -402.058 where: short stacking energy: -159.249 Base-Backbone interact. energy: 3.000 local terms energy: -175.158853 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: -133.200 (S_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: 226 Temperature: 1.200000 Total energy: -710.107677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.107677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.507677 (E_RNA) where: Base-Base interactions energy: -405.899 where: short stacking energy: -154.105 Base-Backbone interact. energy: 1.962 local terms energy: -176.570537 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -697.606783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.606783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.806783 (E_RNA) where: Base-Base interactions energy: -397.165 where: short stacking energy: -153.636 Base-Backbone interact. energy: 1.181 local terms energy: -173.822564 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -695.409431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.409431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.609431 (E_RNA) where: Base-Base interactions energy: -395.922 where: short stacking energy: -153.870 Base-Backbone interact. energy: 2.173 local terms energy: -173.861096 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: -127.800 (S_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: 226 Temperature: 1.350000 Total energy: -703.430841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.430841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.830841 (E_RNA) where: Base-Base interactions energy: -402.661 where: short stacking energy: -156.556 Base-Backbone interact. energy: 1.568 local terms energy: -172.738219 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -10.311 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -732.497444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.497444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.297444 (E_RNA) where: Base-Base interactions energy: -415.123 where: short stacking energy: -167.051 Base-Backbone interact. energy: 0.065 local terms energy: -184.239365 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: -133.200 (S_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: 227 Temperature: 0.950000 Total energy: -717.609580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.609580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.409580 (E_RNA) where: Base-Base interactions energy: -407.799 where: short stacking energy: -161.127 Base-Backbone interact. energy: 3.073 local terms energy: -179.683970 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -720.295862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.295862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.095862 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -167.442 Base-Backbone interact. energy: 3.105 local terms energy: -174.191401 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -717.774938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.774938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.574938 (E_RNA) where: Base-Base interactions energy: -412.967 where: short stacking energy: -164.934 Base-Backbone interact. energy: 1.807 local terms energy: -173.414478 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: -133.200 (S_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: 227 Temperature: 1.100000 Total energy: -701.164722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.164722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.364722 (E_RNA) where: Base-Base interactions energy: -404.180 where: short stacking energy: -156.847 Base-Backbone interact. energy: 3.437 local terms energy: -172.622474 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: -127.800 (S_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: 227 Temperature: 1.150000 Total energy: -694.403147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.403147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.203147 (E_RNA) where: Base-Base interactions energy: -397.892 where: short stacking energy: -155.706 Base-Backbone interact. energy: 3.288 local terms energy: -175.599041 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -709.254253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.254253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.054253 (E_RNA) where: Base-Base interactions energy: -403.688 where: short stacking energy: -159.900 Base-Backbone interact. energy: 1.999 local terms energy: -174.365032 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -11.345 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -709.141514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.141514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.941514 (E_RNA) where: Base-Base interactions energy: -404.464 where: short stacking energy: -160.210 Base-Backbone interact. energy: 1.746 local terms energy: -173.224081 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -691.270855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.270855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.470855 (E_RNA) where: Base-Base interactions energy: -397.657 where: short stacking energy: -156.977 Base-Backbone interact. energy: 1.961 local terms energy: -167.774899 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: -127.800 (S_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: 227 Temperature: 1.350000 Total energy: -696.371478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.371478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.571478 (E_RNA) where: Base-Base interactions energy: -403.399 where: short stacking energy: -158.078 Base-Backbone interact. energy: 1.017 local terms energy: -166.189776 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -727.518150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.518150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.318150 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -162.962 Base-Backbone interact. energy: 1.962 local terms energy: -178.172362 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -726.067626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.067626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.667626 (E_RNA) where: Base-Base interactions energy: -418.508 where: short stacking energy: -164.545 Base-Backbone interact. energy: 2.120 local terms energy: -178.279668 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -706.307798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.307798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.507798 (E_RNA) where: Base-Base interactions energy: -410.956 where: short stacking energy: -160.830 Base-Backbone interact. energy: 0.860 local terms energy: -168.411555 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -707.748102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.748102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.948102 (E_RNA) where: Base-Base interactions energy: -406.493 where: short stacking energy: -154.214 Base-Backbone interact. energy: 2.897 local terms energy: -176.352349 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -703.869062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.869062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.469062 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -162.948 Base-Backbone interact. energy: 2.042 local terms energy: -169.541430 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -697.094915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.094915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294915 (E_RNA) where: Base-Base interactions energy: -404.284 where: short stacking energy: -162.048 Base-Backbone interact. energy: 2.152 local terms energy: -167.163169 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -10.210 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -704.896759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.896759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.696759 (E_RNA) where: Base-Base interactions energy: -401.748 where: short stacking energy: -158.191 Base-Backbone interact. energy: 1.852 local terms energy: -171.800290 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: -133.200 (S_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: 228 Temperature: 1.250000 Total energy: -694.722535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.722535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.922535 (E_RNA) where: Base-Base interactions energy: -403.406 where: short stacking energy: -159.732 Base-Backbone interact. energy: 0.994 local terms energy: -164.511359 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -11.189 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -685.427100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.427100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.427100 (E_RNA) where: Base-Base interactions energy: -388.025 where: short stacking energy: -147.854 Base-Backbone interact. energy: 1.594 local terms energy: -172.996383 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -10.234 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -30.487 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: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -700.883099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.883099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.683099 (E_RNA) where: Base-Base interactions energy: -397.477 where: short stacking energy: -150.088 Base-Backbone interact. energy: 2.084 local terms energy: -172.290724 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: -133.200 (S_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: 229 Temperature: 0.900000 Total energy: -720.914013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.914013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.714013 (E_RNA) where: Base-Base interactions energy: -414.513 where: short stacking energy: -164.675 Base-Backbone interact. energy: 0.843 local terms energy: -174.043754 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -724.696106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.696106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.496106 (E_RNA) where: Base-Base interactions energy: -417.740 where: short stacking energy: -165.241 Base-Backbone interact. energy: 2.007 local terms energy: -175.762729 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -710.654064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.654064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.854064 (E_RNA) where: Base-Base interactions energy: -410.351 where: short stacking energy: -159.513 Base-Backbone interact. energy: 1.955 local terms energy: -174.458182 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: -127.800 (S_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: 229 Temperature: 1.050000 Total energy: -702.645340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.645340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.045340 (E_RNA) where: Base-Base interactions energy: -406.194 where: short stacking energy: -164.208 Base-Backbone interact. energy: 2.117 local terms energy: -168.968487 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -6.324 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -703.568193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.568193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.168193 (E_RNA) where: Base-Base interactions energy: -405.118 where: short stacking energy: -158.980 Base-Backbone interact. energy: 2.393 local terms energy: -169.443255 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -699.146761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.146761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.346761 (E_RNA) where: Base-Base interactions energy: -401.541 where: short stacking energy: -158.969 Base-Backbone interact. energy: 0.435 local terms energy: -170.241247 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -694.079290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.079290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.279290 (E_RNA) where: Base-Base interactions energy: -402.972 where: short stacking energy: -149.472 Base-Backbone interact. energy: 1.979 local terms energy: -165.286650 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -10.809 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: -127.800 (S_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: 229 Temperature: 1.250000 Total energy: -683.430313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.430313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.430313 (E_RNA) where: Base-Base interactions energy: -390.508 where: short stacking energy: -153.912 Base-Backbone interact. energy: 2.162 local terms energy: -169.085098 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -30.200 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: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -698.961808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.961808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.161808 (E_RNA) where: Base-Base interactions energy: -401.708 where: short stacking energy: -156.768 Base-Backbone interact. energy: 2.347 local terms energy: -171.800587 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -688.957424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.957424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.157424 (E_RNA) where: Base-Base interactions energy: -395.428 where: short stacking energy: -154.294 Base-Backbone interact. energy: 2.001 local terms energy: -167.730495 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -728.329402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.329402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.129402 (E_RNA) where: Base-Base interactions energy: -417.334 where: short stacking energy: -167.739 Base-Backbone interact. energy: 1.508 local terms energy: -179.303110 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: -133.200 (S_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: 230 Temperature: 0.950000 Total energy: -721.530483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.530483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.330483 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -162.771 Base-Backbone interact. energy: 1.350 local terms energy: -179.011400 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: -133.200 (S_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: 230 Temperature: 1.000000 Total energy: -710.637495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.637495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.637495 (E_RNA) where: Base-Base interactions energy: -415.528 where: short stacking energy: -159.366 Base-Backbone interact. energy: 1.559 local terms energy: -170.669005 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -28.047 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: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -699.291769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.291769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.291769 (E_RNA) where: Base-Base interactions energy: -403.895 where: short stacking energy: -155.803 Base-Backbone interact. energy: 1.969 local terms energy: -171.366197 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -9.641 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -28.707 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: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -697.923769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.923769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.123769 (E_RNA) where: Base-Base interactions energy: -398.732 where: short stacking energy: -149.891 Base-Backbone interact. energy: 1.542 local terms energy: -172.933216 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: -127.800 (S_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: 230 Temperature: 1.150000 Total energy: -699.850800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.850800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.850800 (E_RNA) where: Base-Base interactions energy: -407.203 where: short stacking energy: -154.749 Base-Backbone interact. energy: 2.953 local terms energy: -169.600794 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -27.837 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: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -700.536381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.536381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.336381 (E_RNA) where: Base-Base interactions energy: -399.410 where: short stacking energy: -155.032 Base-Backbone interact. energy: 1.408 local terms energy: -169.333511 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: -133.200 (S_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: 230 Temperature: 1.250000 Total energy: -687.337471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.337471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.537471 (E_RNA) where: Base-Base interactions energy: -393.135 where: short stacking energy: -149.373 Base-Backbone interact. energy: 2.017 local terms energy: -168.419109 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -686.294511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.294511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.494511 (E_RNA) where: Base-Base interactions energy: -395.188 where: short stacking energy: -154.350 Base-Backbone interact. energy: 2.018 local terms energy: -165.324350 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -697.100758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.100758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.300758 (E_RNA) where: Base-Base interactions energy: -400.030 where: short stacking energy: -156.534 Base-Backbone interact. energy: 2.077 local terms energy: -171.347717 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -723.552868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.552868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.352868 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -159.459 Base-Backbone interact. energy: 2.135 local terms energy: -177.952600 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -707.425984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.425984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.425984 (E_RNA) where: Base-Base interactions energy: -407.032 where: short stacking energy: -156.138 Base-Backbone interact. energy: 1.994 local terms energy: -176.388122 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -712.453930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.453930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.053930 (E_RNA) where: Base-Base interactions energy: -404.603 where: short stacking energy: -158.983 Base-Backbone interact. energy: 1.976 local terms energy: -178.426987 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -703.388374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.388374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.588374 (E_RNA) where: Base-Base interactions energy: -401.652 where: short stacking energy: -162.547 Base-Backbone interact. energy: 1.441 local terms energy: -175.378047 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -707.964446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.964446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.964446 (E_RNA) where: Base-Base interactions energy: -407.677 where: short stacking energy: -159.362 Base-Backbone interact. energy: 1.932 local terms energy: -176.219755 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -30.890 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: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -716.030795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.030795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.830795 (E_RNA) where: Base-Base interactions energy: -408.800 where: short stacking energy: -162.867 Base-Backbone interact. energy: 2.834 local terms energy: -176.864687 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: -133.200 (S_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: 231 Temperature: 1.200000 Total energy: -711.121944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.121944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.921944 (E_RNA) where: Base-Base interactions energy: -407.282 where: short stacking energy: -154.582 Base-Backbone interact. energy: 2.075 local terms energy: -172.714685 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -9.988 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: -133.200 (S_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: -698.154342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.154342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.354342 (E_RNA) where: Base-Base interactions energy: -401.826 where: short stacking energy: -155.160 Base-Backbone interact. energy: 2.836 local terms energy: -171.364634 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -687.019405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.019405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.419405 (E_RNA) where: Base-Base interactions energy: -394.982 where: short stacking energy: -150.406 Base-Backbone interact. energy: 1.825 local terms energy: -164.262638 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -694.114865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.114865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.314865 (E_RNA) where: Base-Base interactions energy: -394.290 where: short stacking energy: -149.058 Base-Backbone interact. energy: 1.178 local terms energy: -173.202758 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -728.269971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.269971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.069971 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -166.592 Base-Backbone interact. energy: 1.219 local terms energy: -177.766182 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -721.069705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.069705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.869705 (E_RNA) where: Base-Base interactions energy: -414.109 where: short stacking energy: -161.888 Base-Backbone interact. energy: 1.996 local terms energy: -175.757126 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: -133.200 (S_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: -714.745284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.745284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.545284 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -164.115 Base-Backbone interact. energy: 1.927 local terms energy: -169.407374 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -11.504 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: -133.200 (S_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: 232 Temperature: 1.050000 Total energy: -717.482881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.482881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.282881 (E_RNA) where: Base-Base interactions energy: -414.529 where: short stacking energy: -165.498 Base-Backbone interact. energy: 2.221 local terms energy: -171.975390 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -716.796647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.796647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596647 (E_RNA) where: Base-Base interactions energy: -409.169 where: short stacking energy: -159.468 Base-Backbone interact. energy: 1.961 local terms energy: -176.387994 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -697.087657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.087657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.887657 (E_RNA) where: Base-Base interactions energy: -392.809 where: short stacking energy: -148.598 Base-Backbone interact. energy: 1.892 local terms energy: -172.971065 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: -133.200 (S_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: -701.464385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.464385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464385 (E_RNA) where: Base-Base interactions energy: -406.985 where: short stacking energy: -156.443 Base-Backbone interact. energy: 2.055 local terms energy: -170.533932 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -9.577 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -708.800642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.800642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.600642 (E_RNA) where: Base-Base interactions energy: -402.072 where: short stacking energy: -160.250 Base-Backbone interact. energy: 2.552 local terms energy: -176.080607 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: -133.200 (S_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: 232 Temperature: 1.300000 Total energy: -697.724588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.724588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.324588 (E_RNA) where: Base-Base interactions energy: -397.022 where: short stacking energy: -150.532 Base-Backbone interact. energy: 1.987 local terms energy: -171.289790 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -694.058937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.058937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.658937 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -156.572 Base-Backbone interact. energy: 1.967 local terms energy: -167.066522 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -726.078437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.078437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.878437 (E_RNA) where: Base-Base interactions energy: -417.442 where: short stacking energy: -166.874 Base-Backbone interact. energy: 0.016 local terms energy: -175.451814 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: -133.200 (S_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: -724.041093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.041093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.841093 (E_RNA) where: Base-Base interactions energy: -412.056 where: short stacking energy: -163.965 Base-Backbone interact. energy: 2.131 local terms energy: -180.916605 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -722.836984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.836984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.436984 (E_RNA) where: Base-Base interactions energy: -416.586 where: short stacking energy: -166.138 Base-Backbone interact. energy: 1.711 local terms energy: -176.562401 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -721.970211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.970211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.770211 (E_RNA) where: Base-Base interactions energy: -412.667 where: short stacking energy: -164.411 Base-Backbone interact. energy: 0.083 local terms energy: -176.186154 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -702.453504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.453504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.653504 (E_RNA) where: Base-Base interactions energy: -404.568 where: short stacking energy: -159.186 Base-Backbone interact. energy: 1.528 local terms energy: -171.613829 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: -127.800 (S_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: -701.992098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.992098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.192098 (E_RNA) where: Base-Base interactions energy: -410.564 where: short stacking energy: -162.355 Base-Backbone interact. energy: 1.690 local terms energy: -165.317980 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -703.462093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.462093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662093 (E_RNA) where: Base-Base interactions energy: -404.872 where: short stacking energy: -159.790 Base-Backbone interact. energy: 0.512 local terms energy: -171.301534 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -44.273 Dist. restrs. and SS energy: -127.800 (S_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: 233 Temperature: 1.250000 Total energy: -707.050441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.050441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.850441 (E_RNA) where: Base-Base interactions energy: -404.813 where: short stacking energy: -156.859 Base-Backbone interact. energy: 2.403 local terms energy: -171.440396 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -11.105 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: -133.200 (S_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: 233 Temperature: 1.300000 Total energy: -682.370375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.370375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.370375 (E_RNA) where: Base-Base interactions energy: -394.937 where: short stacking energy: -152.619 Base-Backbone interact. energy: 2.118 local terms energy: -163.552032 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -40.069 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: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -691.460234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.460234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.460234 (E_RNA) where: Base-Base interactions energy: -402.616 where: short stacking energy: -154.662 Base-Backbone interact. energy: 1.825 local terms energy: -164.668782 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -11.054 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -724.509150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.509150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.309150 (E_RNA) where: Base-Base interactions energy: -413.816 where: short stacking energy: -164.311 Base-Backbone interact. energy: 1.782 local terms energy: -179.274847 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -719.584604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.584604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.784604 (E_RNA) where: Base-Base interactions energy: -421.154 where: short stacking energy: -159.695 Base-Backbone interact. energy: 1.536 local terms energy: -172.165988 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -11.512 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -716.044601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.044601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.844601 (E_RNA) where: Base-Base interactions energy: -406.253 where: short stacking energy: -160.415 Base-Backbone interact. energy: 0.147 local terms energy: -176.738679 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -720.240772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.240772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.040772 (E_RNA) where: Base-Base interactions energy: -414.262 where: short stacking energy: -166.372 Base-Backbone interact. energy: 2.118 local terms energy: -174.896725 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: -133.200 (S_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: -694.634990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.634990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.834990 (E_RNA) where: Base-Base interactions energy: -396.049 where: short stacking energy: -155.622 Base-Backbone interact. energy: 2.080 local terms energy: -172.865789 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -695.270191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.270191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.470191 (E_RNA) where: Base-Base interactions energy: -394.622 where: short stacking energy: -152.976 Base-Backbone interact. energy: 1.532 local terms energy: -174.380134 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -693.660175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.660175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.860175 (E_RNA) where: Base-Base interactions energy: -394.385 where: short stacking energy: -156.902 Base-Backbone interact. energy: 2.053 local terms energy: -173.528758 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: -127.800 (S_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: 234 Temperature: 1.250000 Total energy: -700.512890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.512890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.312890 (E_RNA) where: Base-Base interactions energy: -401.069 where: short stacking energy: -151.227 Base-Backbone interact. energy: 5.232 local terms energy: -171.476407 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -694.230160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.230160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.430160 (E_RNA) where: Base-Base interactions energy: -402.841 where: short stacking energy: -160.078 Base-Backbone interact. energy: 0.836 local terms energy: -164.425585 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: -127.800 (S_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: 234 Temperature: 1.350000 Total energy: -692.060393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.060393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.460393 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -145.704 Base-Backbone interact. energy: 1.997 local terms energy: -166.092952 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -718.081626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.081626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.881626 (E_RNA) where: Base-Base interactions energy: -412.093 where: short stacking energy: -166.807 Base-Backbone interact. energy: 4.392 local terms energy: -177.179952 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: -133.200 (S_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: 235 Temperature: 0.950000 Total energy: -717.477727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.477727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.277727 (E_RNA) where: Base-Base interactions energy: -407.600 where: short stacking energy: -156.796 Base-Backbone interact. energy: 1.971 local terms energy: -178.649691 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -718.743354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.743354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.943354 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.548 local terms energy: -174.284553 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: -127.800 (S_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: 235 Temperature: 1.050000 Total energy: -708.112305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.112305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.112305 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -164.495 Base-Backbone interact. energy: 2.267 local terms energy: -171.152481 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -28.108 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: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -694.896933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.896933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.096933 (E_RNA) where: Base-Base interactions energy: -397.186 where: short stacking energy: -152.732 Base-Backbone interact. energy: 2.252 local terms energy: -172.163074 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: -127.800 (S_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: 235 Temperature: 1.150000 Total energy: -697.006722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.006722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.806722 (E_RNA) where: Base-Base interactions energy: -396.421 where: short stacking energy: -146.633 Base-Backbone interact. energy: 2.072 local terms energy: -169.457027 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: -133.200 (S_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: 235 Temperature: 1.200000 Total energy: -710.317919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.317919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.517919 (E_RNA) where: Base-Base interactions energy: -407.918 where: short stacking energy: -163.808 Base-Backbone interact. energy: 2.241 local terms energy: -176.841487 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: -127.800 (S_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: 235 Temperature: 1.250000 Total energy: -711.039316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.039316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.639316 (E_RNA) where: Base-Base interactions energy: -407.336 where: short stacking energy: -162.926 Base-Backbone interact. energy: 2.365 local terms energy: -174.667855 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -687.576310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.576310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.776310 (E_RNA) where: Base-Base interactions energy: -392.613 where: short stacking energy: -152.716 Base-Backbone interact. energy: 2.117 local terms energy: -169.279918 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: -127.800 (S_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: 235 Temperature: 1.350000 Total energy: -696.938333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.938333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.538333 (E_RNA) where: Base-Base interactions energy: -400.158 where: short stacking energy: -157.304 Base-Backbone interact. energy: 2.068 local terms energy: -167.447808 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -722.774263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.774263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.374263 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -165.291 Base-Backbone interact. energy: 2.059 local terms energy: -178.117910 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -721.733134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.733134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.533134 (E_RNA) where: Base-Base interactions energy: -410.573 where: short stacking energy: -166.809 Base-Backbone interact. energy: 1.804 local terms energy: -179.764474 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: -133.200 (S_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: 236 Temperature: 1.000000 Total energy: -723.343645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.343645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143645 (E_RNA) where: Base-Base interactions energy: -413.862 where: short stacking energy: -167.264 Base-Backbone interact. energy: 2.098 local terms energy: -178.378830 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: -133.200 (S_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: 236 Temperature: 1.050000 Total energy: -716.597049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.597049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.597049 (E_RNA) where: Base-Base interactions energy: -419.533 where: short stacking energy: -165.214 Base-Backbone interact. energy: 1.105 local terms energy: -172.169083 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -10.354 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -30.881 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: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -706.239508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.239508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.039508 (E_RNA) where: Base-Base interactions energy: -404.219 where: short stacking energy: -153.526 Base-Backbone interact. energy: 2.063 local terms energy: -170.883688 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: -133.200 (S_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: 236 Temperature: 1.150000 Total energy: -700.558984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.558984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.758984 (E_RNA) where: Base-Base interactions energy: -402.925 where: short stacking energy: -160.934 Base-Backbone interact. energy: 1.973 local terms energy: -171.807029 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -9.804 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -709.553640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.553640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.353640 (E_RNA) where: Base-Base interactions energy: -405.451 where: short stacking energy: -164.642 Base-Backbone interact. energy: 0.791 local terms energy: -171.694186 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: -133.200 (S_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: 236 Temperature: 1.250000 Total energy: -702.844682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.844682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.244682 (E_RNA) where: Base-Base interactions energy: -403.986 where: short stacking energy: -158.107 Base-Backbone interact. energy: 1.835 local terms energy: -171.093014 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -7.994 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: -129.600 (S_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: 236 Temperature: 1.300000 Total energy: -689.794664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.794664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.394664 (E_RNA) where: Base-Base interactions energy: -395.123 where: short stacking energy: -149.139 Base-Backbone interact. energy: 1.949 local terms energy: -165.220808 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -699.762091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.762091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.962091 (E_RNA) where: Base-Base interactions energy: -398.603 where: short stacking energy: -154.236 Base-Backbone interact. energy: 1.696 local terms energy: -175.054559 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -724.918215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.918215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.718215 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -164.428 Base-Backbone interact. energy: 1.484 local terms energy: -179.753645 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -718.098218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.098218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.898218 (E_RNA) where: Base-Base interactions energy: -405.946 where: short stacking energy: -161.581 Base-Backbone interact. energy: 1.748 local terms energy: -180.700480 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: -133.200 (S_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: 237 Temperature: 1.000000 Total energy: -705.329156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.329156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.529156 (E_RNA) where: Base-Base interactions energy: -405.744 where: short stacking energy: -158.265 Base-Backbone interact. energy: 1.974 local terms energy: -173.759448 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -11.946 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: -127.800 (S_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: 237 Temperature: 1.050000 Total energy: -718.377584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.377584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.377584 (E_RNA) where: Base-Base interactions energy: -420.378 where: short stacking energy: -161.335 Base-Backbone interact. energy: 1.196 local terms energy: -173.195444 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -30.752 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: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -708.490254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.490254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.290254 (E_RNA) where: Base-Base interactions energy: -403.221 where: short stacking energy: -155.556 Base-Backbone interact. energy: 2.155 local terms energy: -174.224378 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -716.865030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.865030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.465030 (E_RNA) where: Base-Base interactions energy: -408.406 where: short stacking energy: -161.290 Base-Backbone interact. energy: 2.105 local terms energy: -179.164642 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -709.584635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.584635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.384635 (E_RNA) where: Base-Base interactions energy: -405.881 where: short stacking energy: -161.120 Base-Backbone interact. energy: 0.979 local terms energy: -171.482097 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: -133.200 (S_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: 237 Temperature: 1.250000 Total energy: -683.137283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.137283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.137283 (E_RNA) where: Base-Base interactions energy: -389.715 where: short stacking energy: -149.983 Base-Backbone interact. energy: 1.922 local terms energy: -169.344603 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -41.213 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: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -693.213344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.213344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.413344 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -153.544 Base-Backbone interact. energy: 0.847 local terms energy: -166.432642 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -701.770030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.770030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.570030 (E_RNA) where: Base-Base interactions energy: -394.849 where: short stacking energy: -152.830 Base-Backbone interact. energy: 2.108 local terms energy: -175.828668 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -717.602311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.602311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.402311 (E_RNA) where: Base-Base interactions energy: -410.600 where: short stacking energy: -166.957 Base-Backbone interact. energy: 1.988 local terms energy: -175.789625 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -719.061673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.061673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.861673 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -163.816 Base-Backbone interact. energy: 2.768 local terms energy: -179.314686 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -716.517506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.517506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917506 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -167.481 Base-Backbone interact. energy: 1.984 local terms energy: -174.753272 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -699.677267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.677267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.877267 (E_RNA) where: Base-Base interactions energy: -403.025 where: short stacking energy: -157.046 Base-Backbone interact. energy: 0.883 local terms energy: -169.735131 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -8.934 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -42.209 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -718.496379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.496379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.296379 (E_RNA) where: Base-Base interactions energy: -407.676 where: short stacking energy: -159.064 Base-Backbone interact. energy: 2.555 local terms energy: -180.175329 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -712.113591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.113591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.913591 (E_RNA) where: Base-Base interactions energy: -409.964 where: short stacking energy: -161.374 Base-Backbone interact. energy: 2.088 local terms energy: -171.037713 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: -133.200 (S_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: 238 Temperature: 1.200000 Total energy: -695.482584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.482584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.282584 (E_RNA) where: Base-Base interactions energy: -397.822 where: short stacking energy: -149.856 Base-Backbone interact. energy: 1.556 local terms energy: -166.016666 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: -133.200 (S_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: 238 Temperature: 1.250000 Total energy: -693.122754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.122754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.322754 (E_RNA) where: Base-Base interactions energy: -402.329 where: short stacking energy: -149.076 Base-Backbone interact. energy: 2.058 local terms energy: -165.052472 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -11.504 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -690.820298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.820298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.020298 (E_RNA) where: Base-Base interactions energy: -396.850 where: short stacking energy: -154.388 Base-Backbone interact. energy: 1.959 local terms energy: -168.129432 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: -127.800 (S_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: 238 Temperature: 1.350000 Total energy: -689.098842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.098842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098842 (E_RNA) where: Base-Base interactions energy: -400.241 where: short stacking energy: -154.489 Base-Backbone interact. energy: 3.447 local terms energy: -166.304223 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -12.025 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -718.275883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.275883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.075883 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -162.132 Base-Backbone interact. energy: 1.849 local terms energy: -179.508160 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -723.737666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.737666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.537666 (E_RNA) where: Base-Base interactions energy: -414.838 where: short stacking energy: -164.631 Base-Backbone interact. energy: 2.127 local terms energy: -177.826280 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -713.446861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.446861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.846861 (E_RNA) where: Base-Base interactions energy: -404.389 where: short stacking energy: -161.200 Base-Backbone interact. energy: 1.968 local terms energy: -181.425787 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -711.999691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.999691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.599691 (E_RNA) where: Base-Base interactions energy: -401.535 where: short stacking energy: -157.271 Base-Backbone interact. energy: 1.254 local terms energy: -180.318697 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -706.448827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.448827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.848827 (E_RNA) where: Base-Base interactions energy: -401.570 where: short stacking energy: -159.812 Base-Backbone interact. energy: 1.057 local terms energy: -176.336007 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -712.147457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.147457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.747457 (E_RNA) where: Base-Base interactions energy: -409.779 where: short stacking energy: -158.950 Base-Backbone interact. energy: 0.902 local terms energy: -171.871076 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -10.436 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: -131.400 (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: 239 Temperature: 1.200000 Total energy: -702.146072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.146072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.546072 (E_RNA) where: Base-Base interactions energy: -399.806 where: short stacking energy: -155.127 Base-Backbone interact. energy: 1.206 local terms energy: -173.945881 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -696.026290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.026290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.626290 (E_RNA) where: Base-Base interactions energy: -396.938 where: short stacking energy: -150.252 Base-Backbone interact. energy: 1.815 local terms energy: -169.503453 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -693.438920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.438920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.238920 (E_RNA) where: Base-Base interactions energy: -397.067 where: short stacking energy: -156.911 Base-Backbone interact. energy: 1.994 local terms energy: -165.165654 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: -133.200 (S_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: 239 Temperature: 1.350000 Total energy: -696.517135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.517135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.517135 (E_RNA) where: Base-Base interactions energy: -395.110 where: short stacking energy: -157.430 Base-Backbone interact. energy: 1.734 local terms energy: -177.140800 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -45.761 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: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -729.209943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.209943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.009943 (E_RNA) where: Base-Base interactions energy: -418.622 where: short stacking energy: -166.986 Base-Backbone interact. energy: 1.361 local terms energy: -178.749000 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -719.192776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.192776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.792776 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -165.488 Base-Backbone interact. energy: 1.970 local terms energy: -180.454332 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -711.581147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.581147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.781147 (E_RNA) where: Base-Base interactions energy: -403.387 where: short stacking energy: -162.684 Base-Backbone interact. energy: 2.140 local terms energy: -182.533557 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: -127.800 (S_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: 240 Temperature: 1.050000 Total energy: -712.476605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.476605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.076605 (E_RNA) where: Base-Base interactions energy: -403.258 where: short stacking energy: -159.281 Base-Backbone interact. energy: 3.139 local terms energy: -180.957641 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -714.231916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.231916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.031916 (E_RNA) where: Base-Base interactions energy: -410.357 where: short stacking energy: -163.314 Base-Backbone interact. energy: 1.589 local terms energy: -172.263662 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -710.243241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.243241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.043241 (E_RNA) where: Base-Base interactions energy: -404.503 where: short stacking energy: -157.708 Base-Backbone interact. energy: 1.995 local terms energy: -174.536039 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -707.530290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.530290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.730290 (E_RNA) where: Base-Base interactions energy: -406.287 where: short stacking energy: -157.117 Base-Backbone interact. energy: 1.455 local terms energy: -174.898683 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -703.545660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.545660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.945660 (E_RNA) where: Base-Base interactions energy: -399.847 where: short stacking energy: -162.071 Base-Backbone interact. energy: 1.971 local terms energy: -176.069235 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: -129.600 (S_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: 240 Temperature: 1.300000 Total energy: -693.486840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.486840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.686840 (E_RNA) where: Base-Base interactions energy: -394.575 where: short stacking energy: -147.558 Base-Backbone interact. energy: 1.992 local terms energy: -173.104601 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -10.876 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: -127.800 (S_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: 240 Temperature: 1.350000 Total energy: -696.253994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.253994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.453994 (E_RNA) where: Base-Base interactions energy: -397.139 where: short stacking energy: -149.818 Base-Backbone interact. energy: 2.142 local terms energy: -173.456807 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -726.370093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.370093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.970093 (E_RNA) where: Base-Base interactions energy: -416.046 where: short stacking energy: -163.546 Base-Backbone interact. energy: 1.920 local terms energy: -180.844538 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -718.348104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.348104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.148104 (E_RNA) where: Base-Base interactions energy: -407.701 where: short stacking energy: -161.836 Base-Backbone interact. energy: 2.094 local terms energy: -179.540649 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -726.281659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.281659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.081659 (E_RNA) where: Base-Base interactions energy: -413.839 where: short stacking energy: -163.853 Base-Backbone interact. energy: 1.969 local terms energy: -181.211246 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -714.646854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.646854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.446854 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -160.916 Base-Backbone interact. energy: 2.696 local terms energy: -174.282564 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: -133.200 (S_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: 241 Temperature: 1.100000 Total energy: -712.949912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.949912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.149912 (E_RNA) where: Base-Base interactions energy: -410.777 where: short stacking energy: -160.775 Base-Backbone interact. energy: 1.952 local terms energy: -176.324971 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -710.818758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.818758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.618758 (E_RNA) where: Base-Base interactions energy: -409.815 where: short stacking energy: -160.847 Base-Backbone interact. energy: 3.030 local terms energy: -170.833732 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -706.664287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.664287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.464287 (E_RNA) where: Base-Base interactions energy: -402.167 where: short stacking energy: -157.742 Base-Backbone interact. energy: 2.044 local terms energy: -173.341527 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: -133.200 (S_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: 241 Temperature: 1.250000 Total energy: -695.047134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.047134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.247134 (E_RNA) where: Base-Base interactions energy: -397.311 where: short stacking energy: -156.217 Base-Backbone interact. energy: 1.799 local terms energy: -171.735442 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -692.731256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.731256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.931256 (E_RNA) where: Base-Base interactions energy: -394.682 where: short stacking energy: -150.730 Base-Backbone interact. energy: 1.614 local terms energy: -171.863535 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: -127.800 (S_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: 241 Temperature: 1.350000 Total energy: -691.792933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.792933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.992933 (E_RNA) where: Base-Base interactions energy: -403.692 where: short stacking energy: -156.088 Base-Backbone interact. energy: 1.800 local terms energy: -162.100731 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -725.223242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.223242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.823242 (E_RNA) where: Base-Base interactions energy: -419.457 where: short stacking energy: -167.605 Base-Backbone interact. energy: 0.758 local terms energy: -175.123817 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -722.728211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.728211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.528211 (E_RNA) where: Base-Base interactions energy: -415.210 where: short stacking energy: -164.061 Base-Backbone interact. energy: 2.787 local terms energy: -177.105342 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -709.960067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.960067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.360067 (E_RNA) where: Base-Base interactions energy: -405.651 where: short stacking energy: -156.120 Base-Backbone interact. energy: 1.835 local terms energy: -176.544285 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -717.767786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.767786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.567786 (E_RNA) where: Base-Base interactions energy: -411.031 where: short stacking energy: -162.742 Base-Backbone interact. energy: 2.005 local terms energy: -175.541905 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -718.843861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.843861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.643861 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -163.960 Base-Backbone interact. energy: 3.546 local terms energy: -175.544460 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: -133.200 (S_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: 242 Temperature: 1.150000 Total energy: -710.887378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.887378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.087378 (E_RNA) where: Base-Base interactions energy: -414.793 where: short stacking energy: -161.237 Base-Backbone interact. energy: 0.910 local terms energy: -169.204003 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -11.238 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -693.397890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.397890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.397890 (E_RNA) where: Base-Base interactions energy: -401.257 where: short stacking energy: -150.055 Base-Backbone interact. energy: 2.074 local terms energy: -168.214869 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -11.418 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -703.049537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.049537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.249537 (E_RNA) where: Base-Base interactions energy: -408.555 where: short stacking energy: -159.998 Base-Backbone interact. energy: 1.951 local terms energy: -168.645591 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -698.308974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.308974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.508974 (E_RNA) where: Base-Base interactions energy: -404.504 where: short stacking energy: -158.180 Base-Backbone interact. energy: 0.814 local terms energy: -166.819222 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -4.856 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -699.673513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.673513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.873513 (E_RNA) where: Base-Base interactions energy: -401.554 where: short stacking energy: -160.870 Base-Backbone interact. energy: 1.706 local terms energy: -172.026095 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -10.078 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -726.641982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.641982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.441982 (E_RNA) where: Base-Base interactions energy: -414.059 where: short stacking energy: -165.682 Base-Backbone interact. energy: 1.934 local terms energy: -181.317725 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: -133.200 (S_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: 243 Temperature: 0.950000 Total energy: -711.999120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.999120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.199120 (E_RNA) where: Base-Base interactions energy: -410.827 where: short stacking energy: -162.098 Base-Backbone interact. energy: 1.716 local terms energy: -175.088423 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -11.182 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -716.146214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.146214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.946214 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -161.924 Base-Backbone interact. energy: 2.013 local terms energy: -176.155389 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -715.653246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.653246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453246 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -163.637 Base-Backbone interact. energy: 2.541 local terms energy: -170.978646 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: -133.200 (S_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: 243 Temperature: 1.100000 Total energy: -715.371275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.371275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.771275 (E_RNA) where: Base-Base interactions energy: -403.847 where: short stacking energy: -157.437 Base-Backbone interact. energy: 1.377 local terms energy: -183.301137 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -695.881549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.881549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.881549 (E_RNA) where: Base-Base interactions energy: -401.686 where: short stacking energy: -158.321 Base-Backbone interact. energy: 2.152 local terms energy: -170.346970 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -10.685 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -28.392 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: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -715.945018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.945018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.145018 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -162.098 Base-Backbone interact. energy: 1.329 local terms energy: -172.865765 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: -127.800 (S_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: 243 Temperature: 1.250000 Total energy: -693.889782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.889782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.289782 (E_RNA) where: Base-Base interactions energy: -396.792 where: short stacking energy: -153.200 Base-Backbone interact. energy: 4.774 local terms energy: -172.271573 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -694.777319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.777319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.377319 (E_RNA) where: Base-Base interactions energy: -395.807 where: short stacking energy: -146.278 Base-Backbone interact. energy: 1.799 local terms energy: -169.369204 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -10.239 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -695.162761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.162761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.362761 (E_RNA) where: Base-Base interactions energy: -401.212 where: short stacking energy: -156.512 Base-Backbone interact. energy: 1.931 local terms energy: -168.081628 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -722.789710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.789710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.589710 (E_RNA) where: Base-Base interactions energy: -414.318 where: short stacking energy: -167.950 Base-Backbone interact. energy: 2.391 local terms energy: -177.662683 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: -133.200 (S_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: 244 Temperature: 0.950000 Total energy: -710.747255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.747255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.947255 (E_RNA) where: Base-Base interactions energy: -410.129 where: short stacking energy: -161.591 Base-Backbone interact. energy: 0.819 local terms energy: -173.637751 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -710.162052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.162052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362052 (E_RNA) where: Base-Base interactions energy: -407.556 where: short stacking energy: -156.024 Base-Backbone interact. energy: 0.561 local terms energy: -175.367146 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: -127.800 (S_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: 244 Temperature: 1.050000 Total energy: -710.022005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.022005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.222005 (E_RNA) where: Base-Base interactions energy: -406.909 where: short stacking energy: -162.337 Base-Backbone interact. energy: 2.061 local terms energy: -177.373728 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -713.343732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.343732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.143732 (E_RNA) where: Base-Base interactions energy: -403.074 where: short stacking energy: -160.359 Base-Backbone interact. energy: 1.428 local terms energy: -178.497718 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: -133.200 (S_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: -709.190688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.190688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.990688 (E_RNA) where: Base-Base interactions energy: -411.208 where: short stacking energy: -165.341 Base-Backbone interact. energy: 2.402 local terms energy: -167.184840 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -701.545029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.545029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.745029 (E_RNA) where: Base-Base interactions energy: -400.930 where: short stacking energy: -157.830 Base-Backbone interact. energy: 1.510 local terms energy: -174.325831 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -689.882724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.882724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.082724 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -158.664 Base-Backbone interact. energy: 1.015 local terms energy: -162.242317 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -703.328833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.328833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.128833 (E_RNA) where: Base-Base interactions energy: -397.762 where: short stacking energy: -157.892 Base-Backbone interact. energy: 2.017 local terms energy: -174.384126 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -694.166460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.166460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.766460 (E_RNA) where: Base-Base interactions energy: -392.238 where: short stacking energy: -151.011 Base-Backbone interact. energy: 2.944 local terms energy: -173.472114 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -719.827836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.827836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.627836 (E_RNA) where: Base-Base interactions energy: -404.853 where: short stacking energy: -160.240 Base-Backbone interact. energy: 2.142 local terms energy: -183.917260 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: -133.200 (S_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: -722.119093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.119093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.919093 (E_RNA) where: Base-Base interactions energy: -412.451 where: short stacking energy: -165.809 Base-Backbone interact. energy: 2.343 local terms energy: -178.811355 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: -133.200 (S_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: 245 Temperature: 1.000000 Total energy: -714.362279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.362279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.762279 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -164.975 Base-Backbone interact. energy: 1.865 local terms energy: -178.433285 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -711.608895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.608895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.408895 (E_RNA) where: Base-Base interactions energy: -400.048 where: short stacking energy: -156.217 Base-Backbone interact. energy: 2.011 local terms energy: -180.372290 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -705.779343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.779343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.779343 (E_RNA) where: Base-Base interactions energy: -415.122 where: short stacking energy: -153.177 Base-Backbone interact. energy: 3.663 local terms energy: -168.320504 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -41.797 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: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -710.823775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.823775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.623775 (E_RNA) where: Base-Base interactions energy: -403.148 where: short stacking energy: -161.355 Base-Backbone interact. energy: 3.001 local terms energy: -177.476754 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: -133.200 (S_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: -701.261756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.261756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.861756 (E_RNA) where: Base-Base interactions energy: -401.801 where: short stacking energy: -153.136 Base-Backbone interact. energy: 1.876 local terms energy: -169.936497 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -697.042873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.042873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.042873 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -155.242 Base-Backbone interact. energy: 1.464 local terms energy: -172.125173 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -9.866 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -695.336545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.336545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.536545 (E_RNA) where: Base-Base interactions energy: -397.840 where: short stacking energy: -154.248 Base-Backbone interact. energy: 0.831 local terms energy: -170.527271 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -9.517 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -697.079022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.079022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.279022 (E_RNA) where: Base-Base interactions energy: -399.413 where: short stacking energy: -155.025 Base-Backbone interact. energy: 2.289 local terms energy: -172.154426 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -722.562239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.562239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.362239 (E_RNA) where: Base-Base interactions energy: -413.337 where: short stacking energy: -161.269 Base-Backbone interact. energy: 1.947 local terms energy: -177.972516 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -725.396932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.396932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.196932 (E_RNA) where: Base-Base interactions energy: -410.734 where: short stacking energy: -162.270 Base-Backbone interact. energy: 2.178 local terms energy: -183.641075 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -718.890072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.890072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.490072 (E_RNA) where: Base-Base interactions energy: -407.095 where: short stacking energy: -165.238 Base-Backbone interact. energy: 2.108 local terms energy: -182.503894 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -702.306415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.306415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706415 (E_RNA) where: Base-Base interactions energy: -405.076 where: short stacking energy: -160.800 Base-Backbone interact. energy: 2.606 local terms energy: -170.236859 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -711.985793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.985793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985793 (E_RNA) where: Base-Base interactions energy: -415.154 where: short stacking energy: -161.472 Base-Backbone interact. energy: 2.028 local terms energy: -172.859689 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -30.278 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: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -691.982337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.982337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.182337 (E_RNA) where: Base-Base interactions energy: -405.314 where: short stacking energy: -152.846 Base-Backbone interact. energy: 5.259 local terms energy: -164.127901 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -707.954096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.954096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.754096 (E_RNA) where: Base-Base interactions energy: -407.300 where: short stacking energy: -158.366 Base-Backbone interact. energy: 2.140 local terms energy: -169.594115 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -692.238312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.238312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.438312 (E_RNA) where: Base-Base interactions energy: -392.638 where: short stacking energy: -149.042 Base-Backbone interact. energy: 1.558 local terms energy: -173.358407 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -704.315448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.315448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.915448 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -157.256 Base-Backbone interact. energy: 1.915 local terms energy: -172.817648 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -687.356973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.356973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.556973 (E_RNA) where: Base-Base interactions energy: -392.977 where: short stacking energy: -151.191 Base-Backbone interact. energy: 2.165 local terms energy: -168.744447 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -723.969420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.969420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.769420 (E_RNA) where: Base-Base interactions energy: -412.596 where: short stacking energy: -163.902 Base-Backbone interact. energy: 1.959 local terms energy: -180.132058 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -720.432588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.432588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.032588 (E_RNA) where: Base-Base interactions energy: -413.279 where: short stacking energy: -167.103 Base-Backbone interact. energy: 2.217 local terms energy: -177.970903 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -721.238924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.238924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.038924 (E_RNA) where: Base-Base interactions energy: -411.809 where: short stacking energy: -163.633 Base-Backbone interact. energy: 1.655 local terms energy: -177.885540 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -713.115156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.115156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.915156 (E_RNA) where: Base-Base interactions energy: -403.957 where: short stacking energy: -158.101 Base-Backbone interact. energy: 2.128 local terms energy: -178.086260 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: -133.200 (S_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: 247 Temperature: 1.100000 Total energy: -711.780825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.780825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.580825 (E_RNA) where: Base-Base interactions energy: -405.429 where: short stacking energy: -159.054 Base-Backbone interact. energy: 2.052 local terms energy: -175.203901 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -11.310 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: -133.200 (S_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: 247 Temperature: 1.150000 Total energy: -709.987944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.987944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.987944 (E_RNA) where: Base-Base interactions energy: -414.010 where: short stacking energy: -161.048 Base-Backbone interact. energy: 2.100 local terms energy: -172.078430 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -43.903 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: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -701.994510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.994510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.594510 (E_RNA) where: Base-Base interactions energy: -400.923 where: short stacking energy: -156.071 Base-Backbone interact. energy: 2.031 local terms energy: -171.702586 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -695.727274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.727274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.727274 (E_RNA) where: Base-Base interactions energy: -401.510 where: short stacking energy: -151.494 Base-Backbone interact. energy: 1.984 local terms energy: -170.201336 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -11.493 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -40.468 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: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -691.420283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.420283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.420283 (E_RNA) where: Base-Base interactions energy: -396.211 where: short stacking energy: -159.592 Base-Backbone interact. energy: 2.277 local terms energy: -171.486570 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -29.839 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: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -691.256607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.256607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.456607 (E_RNA) where: Base-Base interactions energy: -398.775 where: short stacking energy: -157.880 Base-Backbone interact. energy: 2.271 local terms energy: -166.952665 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -721.547728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.547728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.347728 (E_RNA) where: Base-Base interactions energy: -414.428 where: short stacking energy: -166.706 Base-Backbone interact. energy: 1.066 local terms energy: -174.985446 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -722.293346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.293346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.093346 (E_RNA) where: Base-Base interactions energy: -413.700 where: short stacking energy: -163.712 Base-Backbone interact. energy: 1.978 local terms energy: -177.371349 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -11.164 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -717.663444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.663444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.463444 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -165.417 Base-Backbone interact. energy: 2.121 local terms energy: -174.258102 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -714.828037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.828037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.628037 (E_RNA) where: Base-Base interactions energy: -405.584 where: short stacking energy: -161.558 Base-Backbone interact. energy: 1.853 local terms energy: -177.897039 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: -133.200 (S_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: 248 Temperature: 1.100000 Total energy: -704.555144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.555144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.755144 (E_RNA) where: Base-Base interactions energy: -401.877 where: short stacking energy: -157.905 Base-Backbone interact. energy: 0.909 local terms energy: -175.787651 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -11.834 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: -127.800 (S_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: 248 Temperature: 1.150000 Total energy: -708.169048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.169048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.969048 (E_RNA) where: Base-Base interactions energy: -399.875 where: short stacking energy: -153.705 Base-Backbone interact. energy: 1.989 local terms energy: -177.082989 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -694.535806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.535806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.335806 (E_RNA) where: Base-Base interactions energy: -396.516 where: short stacking energy: -154.294 Base-Backbone interact. energy: 1.589 local terms energy: -166.409092 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -700.818559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.818559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.018559 (E_RNA) where: Base-Base interactions energy: -401.520 where: short stacking energy: -150.636 Base-Backbone interact. energy: 1.275 local terms energy: -172.773366 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -692.595138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.595138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.195138 (E_RNA) where: Base-Base interactions energy: -394.240 where: short stacking energy: -154.409 Base-Backbone interact. energy: 2.180 local terms energy: -169.134703 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -10.462 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -692.685359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.685359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.685359 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -150.436 Base-Backbone interact. energy: 1.651 local terms energy: -164.852463 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -40.668 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: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -727.777653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.777653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.577653 (E_RNA) where: Base-Base interactions energy: -417.299 where: short stacking energy: -166.066 Base-Backbone interact. energy: 2.130 local terms energy: -179.409312 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -722.606324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.606324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.406324 (E_RNA) where: Base-Base interactions energy: -414.271 where: short stacking energy: -164.656 Base-Backbone interact. energy: 1.984 local terms energy: -177.119809 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -706.702771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.702771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.302771 (E_RNA) where: Base-Base interactions energy: -405.447 where: short stacking energy: -157.809 Base-Backbone interact. energy: 2.197 local terms energy: -172.052448 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -714.479363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.479363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.279363 (E_RNA) where: Base-Base interactions energy: -407.735 where: short stacking energy: -163.609 Base-Backbone interact. energy: 2.016 local terms energy: -175.560591 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -10.844 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: -133.200 (S_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: 249 Temperature: 1.100000 Total energy: -702.932933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.932933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132933 (E_RNA) where: Base-Base interactions energy: -408.380 where: short stacking energy: -162.845 Base-Backbone interact. energy: 1.616 local terms energy: -168.368789 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: -127.800 (S_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: 249 Temperature: 1.150000 Total energy: -705.314511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.314511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.114511 (E_RNA) where: Base-Base interactions energy: -402.704 where: short stacking energy: -155.153 Base-Backbone interact. energy: 1.821 local terms energy: -171.231096 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -8.897 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -697.557174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.557174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.757174 (E_RNA) where: Base-Base interactions energy: -402.618 where: short stacking energy: -158.103 Base-Backbone interact. energy: 1.850 local terms energy: -168.989396 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -692.108911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.108911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.308911 (E_RNA) where: Base-Base interactions energy: -397.384 where: short stacking energy: -147.367 Base-Backbone interact. energy: 1.926 local terms energy: -168.850552 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -11.486 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -689.607615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.607615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.607615 (E_RNA) where: Base-Base interactions energy: -391.391 where: short stacking energy: -150.141 Base-Backbone interact. energy: 0.836 local terms energy: -173.053027 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -40.921 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: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -700.520387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.520387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.320387 (E_RNA) where: Base-Base interactions energy: -391.339 where: short stacking energy: -148.756 Base-Backbone interact. energy: 0.603 local terms energy: -176.584282 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -724.882674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.882674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.682674 (E_RNA) where: Base-Base interactions energy: -417.765 where: short stacking energy: -167.593 Base-Backbone interact. energy: 3.322 local terms energy: -177.240162 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -723.908409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.908409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.308409 (E_RNA) where: Base-Base interactions energy: -413.984 where: short stacking energy: -163.425 Base-Backbone interact. energy: 1.387 local terms energy: -181.712384 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -708.165543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.165543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.565543 (E_RNA) where: Base-Base interactions energy: -409.634 where: short stacking energy: -164.997 Base-Backbone interact. energy: 2.869 local terms energy: -171.800001 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -12.608 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -706.116458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.116458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.516458 (E_RNA) where: Base-Base interactions energy: -404.481 where: short stacking energy: -159.584 Base-Backbone interact. energy: 1.249 local terms energy: -173.283782 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -700.351831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.351831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.551831 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -152.978 Base-Backbone interact. energy: 1.096 local terms energy: -175.772921 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -11.660 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: -127.800 (S_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: 250 Temperature: 1.150000 Total energy: -700.900552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.900552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.100552 (E_RNA) where: Base-Base interactions energy: -404.711 where: short stacking energy: -149.748 Base-Backbone interact. energy: 2.030 local terms energy: -170.419899 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -715.572431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.572431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.372431 (E_RNA) where: Base-Base interactions energy: -411.233 where: short stacking energy: -160.473 Base-Backbone interact. energy: 2.032 local terms energy: -173.171237 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -692.684272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.684272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.684272 (E_RNA) where: Base-Base interactions energy: -398.771 where: short stacking energy: -153.186 Base-Backbone interact. energy: 1.336 local terms energy: -169.248566 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -27.108 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: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -694.085495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.085495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.885495 (E_RNA) where: Base-Base interactions energy: -393.107 where: short stacking energy: -154.155 Base-Backbone interact. energy: 2.195 local terms energy: -169.973371 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: -133.200 (S_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: 250 Temperature: 1.350000 Total energy: -692.717140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.717140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.917140 (E_RNA) where: Base-Base interactions energy: -401.359 where: short stacking energy: -148.055 Base-Backbone interact. energy: 2.564 local terms energy: -166.122391 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -9.900 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -727.193941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.193941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.993941 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -165.055 Base-Backbone interact. energy: 2.210 local terms energy: -178.407588 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: -133.200 (S_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: 251 Temperature: 0.950000 Total energy: -727.004127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.004127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.804127 (E_RNA) where: Base-Base interactions energy: -418.378 where: short stacking energy: -168.216 Base-Backbone interact. energy: 2.050 local terms energy: -177.476171 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -705.447582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.447582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.447582 (E_RNA) where: Base-Base interactions energy: -404.177 where: short stacking energy: -156.831 Base-Backbone interact. energy: 1.059 local terms energy: -176.329337 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -31.348 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: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -710.735701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.735701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.535701 (E_RNA) where: Base-Base interactions energy: -400.547 where: short stacking energy: -157.867 Base-Backbone interact. energy: 2.001 local terms energy: -178.989311 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -712.691057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.691057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.491057 (E_RNA) where: Base-Base interactions energy: -413.375 where: short stacking energy: -165.211 Base-Backbone interact. energy: 1.874 local terms energy: -167.989517 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -711.268864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.268864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.068864 (E_RNA) where: Base-Base interactions energy: -405.736 where: short stacking energy: -159.516 Base-Backbone interact. energy: 1.971 local terms energy: -174.303826 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: -133.200 (S_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: 251 Temperature: 1.200000 Total energy: -698.994181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.994181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.194181 (E_RNA) where: Base-Base interactions energy: -398.586 where: short stacking energy: -152.608 Base-Backbone interact. energy: 0.054 local terms energy: -172.661785 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -695.845541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.845541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.445541 (E_RNA) where: Base-Base interactions energy: -395.469 where: short stacking energy: -153.645 Base-Backbone interact. energy: 1.967 local terms energy: -170.943160 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: -131.400 (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: 251 Temperature: 1.300000 Total energy: -692.882985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.882985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.882985 (E_RNA) where: Base-Base interactions energy: -399.798 where: short stacking energy: -154.554 Base-Backbone interact. energy: 2.026 local terms energy: -169.111336 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -690.445497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.445497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.045497 (E_RNA) where: Base-Base interactions energy: -389.298 where: short stacking energy: -149.168 Base-Backbone interact. energy: 2.022 local terms energy: -171.770170 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -728.255012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.255012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.055012 (E_RNA) where: Base-Base interactions energy: -418.895 where: short stacking energy: -168.213 Base-Backbone interact. energy: 1.902 local terms energy: -178.062008 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: -133.200 (S_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: -727.583457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.583457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.383457 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -165.705 Base-Backbone interact. energy: 1.943 local terms energy: -180.467461 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -713.942701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.942701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.742701 (E_RNA) where: Base-Base interactions energy: -407.254 where: short stacking energy: -164.921 Base-Backbone interact. energy: 1.726 local terms energy: -175.215302 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -713.310399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.310399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.110399 (E_RNA) where: Base-Base interactions energy: -401.955 where: short stacking energy: -156.949 Base-Backbone interact. energy: 2.122 local terms energy: -180.277386 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: -133.200 (S_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: 252 Temperature: 1.100000 Total energy: -712.006953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.006953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.606953 (E_RNA) where: Base-Base interactions energy: -408.380 where: short stacking energy: -156.201 Base-Backbone interact. energy: 2.067 local terms energy: -174.294261 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -712.883571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.883571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.683571 (E_RNA) where: Base-Base interactions energy: -406.884 where: short stacking energy: -161.264 Base-Backbone interact. energy: 1.905 local terms energy: -174.705003 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -699.352383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.352383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.552383 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -153.686 Base-Backbone interact. energy: 1.140 local terms energy: -173.001907 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -700.403372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.403372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.003372 (E_RNA) where: Base-Base interactions energy: -401.468 where: short stacking energy: -157.346 Base-Backbone interact. energy: 1.987 local terms energy: -169.522214 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -10.492 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -690.938010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.938010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.738010 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -157.098 Base-Backbone interact. energy: 2.118 local terms energy: -162.125070 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -10.320 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: -133.200 (S_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: 252 Temperature: 1.350000 Total energy: -694.865113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.865113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.865113 (E_RNA) where: Base-Base interactions energy: -395.465 where: short stacking energy: -150.821 Base-Backbone interact. energy: 2.104 local terms energy: -175.504815 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -26.422 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: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -728.929417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.929417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.729417 (E_RNA) where: Base-Base interactions energy: -416.967 where: short stacking energy: -164.913 Base-Backbone interact. energy: 0.565 local terms energy: -179.327990 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -723.047347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.047347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.847347 (E_RNA) where: Base-Base interactions energy: -414.629 where: short stacking energy: -164.452 Base-Backbone interact. energy: 2.026 local terms energy: -177.244830 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -720.568755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.568755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.368755 (E_RNA) where: Base-Base interactions energy: -415.353 where: short stacking energy: -167.772 Base-Backbone interact. energy: 1.544 local terms energy: -173.559210 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -718.821421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.821421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.621421 (E_RNA) where: Base-Base interactions energy: -411.019 where: short stacking energy: -159.804 Base-Backbone interact. energy: 2.081 local terms energy: -176.683151 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: -133.200 (S_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: 253 Temperature: 1.100000 Total energy: -713.705674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.705674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.505674 (E_RNA) where: Base-Base interactions energy: -405.819 where: short stacking energy: -160.208 Base-Backbone interact. energy: 1.659 local terms energy: -176.345184 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: -133.200 (S_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: 253 Temperature: 1.150000 Total energy: -718.679330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.679330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.679330 (E_RNA) where: Base-Base interactions energy: -413.787 where: short stacking energy: -159.136 Base-Backbone interact. energy: 1.377 local terms energy: -180.269458 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -697.247945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.247945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.447945 (E_RNA) where: Base-Base interactions energy: -398.464 where: short stacking energy: -157.313 Base-Backbone interact. energy: 2.152 local terms energy: -173.136116 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -700.494577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.494577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.694577 (E_RNA) where: Base-Base interactions energy: -402.586 where: short stacking energy: -153.935 Base-Backbone interact. energy: 1.192 local terms energy: -171.299714 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -706.697743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.697743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.497743 (E_RNA) where: Base-Base interactions energy: -402.712 where: short stacking energy: -161.160 Base-Backbone interact. energy: 1.959 local terms energy: -172.744229 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: -133.200 (S_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: 253 Temperature: 1.350000 Total energy: -694.414394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.414394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.214394 (E_RNA) where: Base-Base interactions energy: -394.751 where: short stacking energy: -153.635 Base-Backbone interact. energy: 1.646 local terms energy: -168.109229 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -731.801155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.801155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.601155 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.362 local terms energy: -179.806861 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: -133.200 (S_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: 254 Temperature: 0.950000 Total energy: -722.000343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.000343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.000343 (E_RNA) where: Base-Base interactions energy: -419.498 where: short stacking energy: -153.669 Base-Backbone interact. energy: 1.396 local terms energy: -177.898304 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -31.327 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: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -723.176810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.176810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.976810 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -165.507 Base-Backbone interact. energy: 1.704 local terms energy: -175.408507 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -713.338576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.338576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.138576 (E_RNA) where: Base-Base interactions energy: -402.612 where: short stacking energy: -158.925 Base-Backbone interact. energy: 2.077 local terms energy: -179.603350 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: -133.200 (S_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: 254 Temperature: 1.100000 Total energy: -705.085973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.085973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.685973 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -157.125 Base-Backbone interact. energy: 1.989 local terms energy: -176.679066 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -706.511613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.511613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.711613 (E_RNA) where: Base-Base interactions energy: -408.232 where: short stacking energy: -153.219 Base-Backbone interact. energy: 2.138 local terms energy: -172.617787 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -706.219036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.219036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.819036 (E_RNA) where: Base-Base interactions energy: -407.660 where: short stacking energy: -161.129 Base-Backbone interact. energy: 2.027 local terms energy: -169.185469 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -697.305999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.305999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.505999 (E_RNA) where: Base-Base interactions energy: -402.123 where: short stacking energy: -158.238 Base-Backbone interact. energy: 1.801 local terms energy: -169.183454 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -9.555 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -702.009197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.009197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.209197 (E_RNA) where: Base-Base interactions energy: -409.851 where: short stacking energy: -158.186 Base-Backbone interact. energy: 2.266 local terms energy: -166.624716 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -10.813 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -707.031284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.031284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.831284 (E_RNA) where: Base-Base interactions energy: -399.340 where: short stacking energy: -156.803 Base-Backbone interact. energy: 1.954 local terms energy: -176.445521 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -730.932200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.932200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.732200 (E_RNA) where: Base-Base interactions energy: -413.778 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.730 local terms energy: -183.224376 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: -133.200 (S_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: -721.934515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.934515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.734515 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -166.886 Base-Backbone interact. energy: 1.814 local terms energy: -175.589454 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -708.365142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.365142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.565142 (E_RNA) where: Base-Base interactions energy: -411.112 where: short stacking energy: -158.676 Base-Backbone interact. energy: 1.895 local terms energy: -171.348255 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: -127.800 (S_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: 255 Temperature: 1.050000 Total energy: -702.920688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.920688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.320688 (E_RNA) where: Base-Base interactions energy: -402.257 where: short stacking energy: -157.306 Base-Backbone interact. energy: 1.883 local terms energy: -172.946493 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -705.795898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.795898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.195898 (E_RNA) where: Base-Base interactions energy: -409.697 where: short stacking energy: -164.937 Base-Backbone interact. energy: 2.487 local terms energy: -168.986331 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -11.365 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -697.053093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.053093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.053093 (E_RNA) where: Base-Base interactions energy: -402.038 where: short stacking energy: -150.945 Base-Backbone interact. energy: 1.360 local terms energy: -170.374426 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -41.800 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: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -699.490296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.490296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490296 (E_RNA) where: Base-Base interactions energy: -402.203 where: short stacking energy: -154.644 Base-Backbone interact. energy: 2.037 local terms energy: -173.324390 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -699.680051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.680051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.880051 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -152.429 Base-Backbone interact. energy: 0.241 local terms energy: -165.407437 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -693.933292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.933292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.933292 (E_RNA) where: Base-Base interactions energy: -394.684 where: short stacking energy: -153.060 Base-Backbone interact. energy: 2.034 local terms energy: -175.282632 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -31.557 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: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -692.900034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.900034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.100034 (E_RNA) where: Base-Base interactions energy: -401.200 where: short stacking energy: -151.189 Base-Backbone interact. energy: 2.025 local terms energy: -165.925182 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -724.693754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.693754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.493754 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -160.972 Base-Backbone interact. energy: 2.069 local terms energy: -180.932356 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: -133.200 (S_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: 256 Temperature: 0.950000 Total energy: -713.843851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.843851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.243851 (E_RNA) where: Base-Base interactions energy: -407.180 where: short stacking energy: -162.553 Base-Backbone interact. energy: 1.959 local terms energy: -179.022591 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: -129.600 (S_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: 256 Temperature: 1.000000 Total energy: -695.689837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.689837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.889837 (E_RNA) where: Base-Base interactions energy: -395.998 where: short stacking energy: -144.962 Base-Backbone interact. energy: 1.901 local terms energy: -173.792604 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -708.014562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.014562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.214562 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -160.345 Base-Backbone interact. energy: 2.041 local terms energy: -177.377989 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -707.274837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.274837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.074837 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -157.634 Base-Backbone interact. energy: 2.225 local terms energy: -175.610320 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -704.488944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.488944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.888944 (E_RNA) where: Base-Base interactions energy: -403.953 where: short stacking energy: -159.721 Base-Backbone interact. energy: 1.841 local terms energy: -172.777722 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: -129.600 (S_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: 256 Temperature: 1.200000 Total energy: -689.661157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.661157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.861157 (E_RNA) where: Base-Base interactions energy: -400.224 where: short stacking energy: -154.341 Base-Backbone interact. energy: 2.105 local terms energy: -163.742627 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -692.592832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.592832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.792832 (E_RNA) where: Base-Base interactions energy: -396.242 where: short stacking energy: -151.802 Base-Backbone interact. energy: 0.770 local terms energy: -169.320452 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -693.817615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.817615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.217615 (E_RNA) where: Base-Base interactions energy: -398.076 where: short stacking energy: -158.721 Base-Backbone interact. energy: 2.015 local terms energy: -168.156530 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -688.119348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.119348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.919348 (E_RNA) where: Base-Base interactions energy: -387.612 where: short stacking energy: -148.989 Base-Backbone interact. energy: 2.118 local terms energy: -169.425683 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -10.492 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -726.765739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.765739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.565739 (E_RNA) where: Base-Base interactions energy: -415.147 where: short stacking energy: -164.743 Base-Backbone interact. energy: 2.046 local terms energy: -180.464911 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: -133.200 (S_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: 257 Temperature: 0.950000 Total energy: -719.165549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.165549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.965549 (E_RNA) where: Base-Base interactions energy: -410.835 where: short stacking energy: -164.124 Base-Backbone interact. energy: 2.148 local terms energy: -177.278652 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: -133.200 (S_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: 257 Temperature: 1.000000 Total energy: -710.568192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.568192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.968192 (E_RNA) where: Base-Base interactions energy: -405.946 where: short stacking energy: -160.422 Base-Backbone interact. energy: 1.673 local terms energy: -176.694864 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -710.029113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.029113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.429113 (E_RNA) where: Base-Base interactions energy: -405.133 where: short stacking energy: -158.248 Base-Backbone interact. energy: 1.945 local terms energy: -177.241489 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -706.954001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.954001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.154001 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -151.030 Base-Backbone interact. energy: 1.143 local terms energy: -173.747055 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: -127.800 (S_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: 257 Temperature: 1.150000 Total energy: -697.616880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.616880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.816880 (E_RNA) where: Base-Base interactions energy: -401.653 where: short stacking energy: -157.532 Base-Backbone interact. energy: 1.801 local terms energy: -169.964779 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -9.202 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -716.403437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.403437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.203437 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -162.439 Base-Backbone interact. energy: 1.713 local terms energy: -175.675926 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -706.336367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.336367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.936367 (E_RNA) where: Base-Base interactions energy: -404.199 where: short stacking energy: -159.862 Base-Backbone interact. energy: 2.013 local terms energy: -172.750903 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: -131.400 (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: 257 Temperature: 1.300000 Total energy: -702.445935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.445935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.245935 (E_RNA) where: Base-Base interactions energy: -400.111 where: short stacking energy: -153.251 Base-Backbone interact. energy: 2.007 local terms energy: -171.141862 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -10.686 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -692.678835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.678835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.878835 (E_RNA) where: Base-Base interactions energy: -393.888 where: short stacking energy: -146.481 Base-Backbone interact. energy: 1.909 local terms energy: -172.899738 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -722.292877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.292877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.092877 (E_RNA) where: Base-Base interactions energy: -419.308 where: short stacking energy: -167.249 Base-Backbone interact. energy: 2.446 local terms energy: -172.230829 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -721.932651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.932651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.332651 (E_RNA) where: Base-Base interactions energy: -415.234 where: short stacking energy: -165.070 Base-Backbone interact. energy: 0.865 local terms energy: -177.964215 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: -129.600 (S_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: 258 Temperature: 1.000000 Total energy: -713.188901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.188901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.788901 (E_RNA) where: Base-Base interactions energy: -403.695 where: short stacking energy: -159.242 Base-Backbone interact. energy: 1.416 local terms energy: -179.509578 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -714.497707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.497707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.097707 (E_RNA) where: Base-Base interactions energy: -409.518 where: short stacking energy: -164.654 Base-Backbone interact. energy: 2.826 local terms energy: -176.405716 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -705.068822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.068822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.468822 (E_RNA) where: Base-Base interactions energy: -406.994 where: short stacking energy: -156.225 Base-Backbone interact. energy: 1.705 local terms energy: -170.179483 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -705.403398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.403398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.003398 (E_RNA) where: Base-Base interactions energy: -405.290 where: short stacking energy: -158.903 Base-Backbone interact. energy: 2.134 local terms energy: -170.847572 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -701.919092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.919092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.719092 (E_RNA) where: Base-Base interactions energy: -395.966 where: short stacking energy: -158.374 Base-Backbone interact. energy: 2.080 local terms energy: -174.833332 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -697.875443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.875443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.875443 (E_RNA) where: Base-Base interactions energy: -400.004 where: short stacking energy: -153.005 Base-Backbone interact. energy: 2.038 local terms energy: -173.909379 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -40.412 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: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -696.413548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.413548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.613548 (E_RNA) where: Base-Base interactions energy: -395.766 where: short stacking energy: -153.245 Base-Backbone interact. energy: 1.218 local terms energy: -174.065498 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -705.057796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.057796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.857796 (E_RNA) where: Base-Base interactions energy: -398.292 where: short stacking energy: -157.359 Base-Backbone interact. energy: 2.110 local terms energy: -175.675695 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: -133.200 (S_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: 259 Temperature: 0.900000 Total energy: -723.958884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.958884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.758884 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -168.124 Base-Backbone interact. energy: 1.999 local terms energy: -173.158437 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: -133.200 (S_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: 259 Temperature: 0.950000 Total energy: -725.144512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.144512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.944512 (E_RNA) where: Base-Base interactions energy: -419.579 where: short stacking energy: -165.804 Base-Backbone interact. energy: 1.755 local terms energy: -174.120510 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -715.583632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.583632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.383632 (E_RNA) where: Base-Base interactions energy: -416.748 where: short stacking energy: -158.580 Base-Backbone interact. energy: 1.970 local terms energy: -167.605474 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -10.875 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -705.905932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.905932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.105932 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -160.724 Base-Backbone interact. energy: 1.614 local terms energy: -173.280560 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -710.479505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.479505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.079505 (E_RNA) where: Base-Base interactions energy: -403.327 where: short stacking energy: -157.892 Base-Backbone interact. energy: 1.446 local terms energy: -177.197974 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -703.820160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.820160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.420160 (E_RNA) where: Base-Base interactions energy: -403.948 where: short stacking energy: -166.540 Base-Backbone interact. energy: 4.931 local terms energy: -173.403285 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -10.175 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: -131.400 (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: 259 Temperature: 1.200000 Total energy: -697.199121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.199121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.399121 (E_RNA) where: Base-Base interactions energy: -395.127 where: short stacking energy: -150.810 Base-Backbone interact. energy: 1.797 local terms energy: -176.068945 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -692.514236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.514236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.514236 (E_RNA) where: Base-Base interactions energy: -405.183 where: short stacking energy: -162.707 Base-Backbone interact. energy: 3.272 local terms energy: -164.603212 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -9.976 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -696.290291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.290291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.690291 (E_RNA) where: Base-Base interactions energy: -399.586 where: short stacking energy: -153.901 Base-Backbone interact. energy: 1.914 local terms energy: -169.018237 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -701.730440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.730440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.330440 (E_RNA) where: Base-Base interactions energy: -400.759 where: short stacking energy: -158.478 Base-Backbone interact. energy: 2.157 local terms energy: -171.728911 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -9.634 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -723.560179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.560179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.360179 (E_RNA) where: Base-Base interactions energy: -413.905 where: short stacking energy: -164.266 Base-Backbone interact. energy: 2.048 local terms energy: -178.503103 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: -133.200 (S_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: 260 Temperature: 0.950000 Total energy: -720.537554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.537554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.337554 (E_RNA) where: Base-Base interactions energy: -414.414 where: short stacking energy: -165.885 Base-Backbone interact. energy: 1.793 local terms energy: -174.715867 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -713.268178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.268178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.068178 (E_RNA) where: Base-Base interactions energy: -409.973 where: short stacking energy: -161.207 Base-Backbone interact. energy: 2.216 local terms energy: -172.311125 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -6.321 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: -133.200 (S_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: 260 Temperature: 1.050000 Total energy: -719.738749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.738749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.538749 (E_RNA) where: Base-Base interactions energy: -415.142 where: short stacking energy: -165.505 Base-Backbone interact. energy: 2.073 local terms energy: -173.469230 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -8.950 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: -133.200 (S_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: -699.651431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.651431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.851431 (E_RNA) where: Base-Base interactions energy: -405.877 where: short stacking energy: -156.473 Base-Backbone interact. energy: 2.102 local terms energy: -168.077118 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -711.940634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.940634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.740634 (E_RNA) where: Base-Base interactions energy: -405.272 where: short stacking energy: -160.881 Base-Backbone interact. energy: 2.155 local terms energy: -175.623166 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -10.605 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -702.053468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.053468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.853468 (E_RNA) where: Base-Base interactions energy: -398.426 where: short stacking energy: -155.759 Base-Backbone interact. energy: 2.247 local terms energy: -172.674470 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -695.881286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.881286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.081286 (E_RNA) where: Base-Base interactions energy: -402.094 where: short stacking energy: -155.923 Base-Backbone interact. energy: 2.123 local terms energy: -168.110871 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -696.482547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.482547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.082547 (E_RNA) where: Base-Base interactions energy: -395.748 where: short stacking energy: -154.218 Base-Backbone interact. energy: 1.827 local terms energy: -171.161795 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -700.266496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.266496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.066496 (E_RNA) where: Base-Base interactions energy: -404.480 where: short stacking energy: -157.110 Base-Backbone interact. energy: 1.311 local terms energy: -172.897179 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -727.261164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.261164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.061164 (E_RNA) where: Base-Base interactions energy: -413.081 where: short stacking energy: -168.345 Base-Backbone interact. energy: 1.952 local terms energy: -182.931706 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: -133.200 (S_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: 261 Temperature: 0.950000 Total energy: -719.720299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.720299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.320299 (E_RNA) where: Base-Base interactions energy: -410.321 where: short stacking energy: -164.444 Base-Backbone interact. energy: 2.004 local terms energy: -180.002928 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -716.754792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.754792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.554792 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -166.440 Base-Backbone interact. energy: 2.015 local terms energy: -176.177244 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: -133.200 (S_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: -702.192450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.192450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.392450 (E_RNA) where: Base-Base interactions energy: -403.183 where: short stacking energy: -152.241 Base-Backbone interact. energy: -1.368 local terms energy: -169.840986 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -714.445562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.445562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.245562 (E_RNA) where: Base-Base interactions energy: -411.835 where: short stacking energy: -163.062 Base-Backbone interact. energy: 3.386 local terms energy: -172.797378 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -704.363793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.363793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.963793 (E_RNA) where: Base-Base interactions energy: -396.091 where: short stacking energy: -158.657 Base-Backbone interact. energy: 2.213 local terms energy: -179.086374 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -698.904873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.904873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.904873 (E_RNA) where: Base-Base interactions energy: -405.802 where: short stacking energy: -152.756 Base-Backbone interact. energy: 2.047 local terms energy: -169.150253 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -9.382 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -46.050 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: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -693.643252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.643252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.443252 (E_RNA) where: Base-Base interactions energy: -393.404 where: short stacking energy: -151.011 Base-Backbone interact. energy: 2.064 local terms energy: -169.102999 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: -133.200 (S_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: 261 Temperature: 1.300000 Total energy: -693.719052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.719052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.919052 (E_RNA) where: Base-Base interactions energy: -396.821 where: short stacking energy: -152.373 Base-Backbone interact. energy: 0.447 local terms energy: -169.544594 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -9.735 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: -127.800 (S_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: 261 Temperature: 1.350000 Total energy: -698.499009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.499009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.699009 (E_RNA) where: Base-Base interactions energy: -403.754 where: short stacking energy: -156.526 Base-Backbone interact. energy: 1.956 local terms energy: -168.901534 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -719.938974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.938974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.738974 (E_RNA) where: Base-Base interactions energy: -406.143 where: short stacking energy: -158.390 Base-Backbone interact. energy: 1.889 local terms energy: -182.484112 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: -133.200 (S_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: 262 Temperature: 0.950000 Total energy: -722.504166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.504166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.304166 (E_RNA) where: Base-Base interactions energy: -416.413 where: short stacking energy: -165.177 Base-Backbone interact. energy: 1.917 local terms energy: -174.807804 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -715.518299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.518299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.718299 (E_RNA) where: Base-Base interactions energy: -419.277 where: short stacking energy: -163.285 Base-Backbone interact. energy: 2.042 local terms energy: -170.483179 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -710.480263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.480263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.680263 (E_RNA) where: Base-Base interactions energy: -409.559 where: short stacking energy: -159.849 Base-Backbone interact. energy: 0.797 local terms energy: -173.918008 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -712.683979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.683979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.483979 (E_RNA) where: Base-Base interactions energy: -407.159 where: short stacking energy: -160.730 Base-Backbone interact. energy: 1.788 local terms energy: -174.113249 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -715.530909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.530909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.130909 (E_RNA) where: Base-Base interactions energy: -407.040 where: short stacking energy: -163.157 Base-Backbone interact. energy: 3.610 local terms energy: -180.700761 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -703.794431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.794431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.194431 (E_RNA) where: Base-Base interactions energy: -403.864 where: short stacking energy: -156.284 Base-Backbone interact. energy: 2.005 local terms energy: -172.334991 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -701.705316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.705316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.705316 (E_RNA) where: Base-Base interactions energy: -411.993 where: short stacking energy: -159.490 Base-Backbone interact. energy: 1.971 local terms energy: -165.683318 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -27.531 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: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -693.620446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.620446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.620446 (E_RNA) where: Base-Base interactions energy: -401.571 where: short stacking energy: -158.002 Base-Backbone interact. energy: 1.898 local terms energy: -167.947244 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -690.409896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.409896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.609896 (E_RNA) where: Base-Base interactions energy: -390.863 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.138 local terms energy: -171.609331 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -42.811 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -722.035028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.035028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.835028 (E_RNA) where: Base-Base interactions energy: -410.143 where: short stacking energy: -162.985 Base-Backbone interact. energy: 1.735 local terms energy: -180.426883 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -719.241434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.241434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.441434 (E_RNA) where: Base-Base interactions energy: -416.585 where: short stacking energy: -161.193 Base-Backbone interact. energy: 0.695 local terms energy: -175.551536 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -723.191793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.191793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.991793 (E_RNA) where: Base-Base interactions energy: -412.395 where: short stacking energy: -162.632 Base-Backbone interact. energy: 0.891 local terms energy: -178.487574 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: -133.200 (S_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: 263 Temperature: 1.050000 Total energy: -705.031152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.031152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.031152 (E_RNA) where: Base-Base interactions energy: -406.064 where: short stacking energy: -156.657 Base-Backbone interact. energy: 0.299 local terms energy: -173.265722 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -29.109 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: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -712.512158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.512158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.112158 (E_RNA) where: Base-Base interactions energy: -406.851 where: short stacking energy: -157.097 Base-Backbone interact. energy: 2.210 local terms energy: -176.470871 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -723.713357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.713357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.513357 (E_RNA) where: Base-Base interactions energy: -414.878 where: short stacking energy: -163.693 Base-Backbone interact. energy: 1.981 local terms energy: -177.616666 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -701.703778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.703778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.903778 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -154.206 Base-Backbone interact. energy: 1.125 local terms energy: -170.148641 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -10.864 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -703.115258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.115258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.715258 (E_RNA) where: Base-Base interactions energy: -401.273 where: short stacking energy: -159.130 Base-Backbone interact. energy: 1.931 local terms energy: -172.373530 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -702.981179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.981179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.581179 (E_RNA) where: Base-Base interactions energy: -402.696 where: short stacking energy: -147.784 Base-Backbone interact. energy: 1.996 local terms energy: -170.881488 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -683.453523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.453523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.653523 (E_RNA) where: Base-Base interactions energy: -396.852 where: short stacking energy: -142.420 Base-Backbone interact. energy: 3.458 local terms energy: -162.259770 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -10.210 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -721.058476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.058476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.858476 (E_RNA) where: Base-Base interactions energy: -416.831 where: short stacking energy: -167.344 Base-Backbone interact. energy: 2.078 local terms energy: -173.105360 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -6.953 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -726.698148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.698148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.498148 (E_RNA) where: Base-Base interactions energy: -416.080 where: short stacking energy: -162.899 Base-Backbone interact. energy: 2.045 local terms energy: -179.463352 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: -133.200 (S_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: 264 Temperature: 1.000000 Total energy: -721.521965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.521965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.121965 (E_RNA) where: Base-Base interactions energy: -418.535 where: short stacking energy: -166.872 Base-Backbone interact. energy: 3.958 local terms energy: -175.544519 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -10.900 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -714.784590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.784590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.584590 (E_RNA) where: Base-Base interactions energy: -407.080 where: short stacking energy: -159.893 Base-Backbone interact. energy: 2.146 local terms energy: -176.650425 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -716.218950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.218950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018950 (E_RNA) where: Base-Base interactions energy: -409.974 where: short stacking energy: -160.547 Base-Backbone interact. energy: 1.311 local terms energy: -174.355308 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -710.197297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.197297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.797297 (E_RNA) where: Base-Base interactions energy: -408.453 where: short stacking energy: -159.057 Base-Backbone interact. energy: 2.002 local terms energy: -172.345667 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: -131.400 (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: 264 Temperature: 1.200000 Total energy: -713.269702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.269702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.069702 (E_RNA) where: Base-Base interactions energy: -412.104 where: short stacking energy: -163.175 Base-Backbone interact. energy: 1.995 local terms energy: -169.960832 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -9.813 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -709.108566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.108566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.308566 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -157.890 Base-Backbone interact. energy: 1.980 local terms energy: -168.733339 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -702.302032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.302032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.902032 (E_RNA) where: Base-Base interactions energy: -402.604 where: short stacking energy: -153.675 Base-Backbone interact. energy: 3.308 local terms energy: -171.606021 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -706.087454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.087454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.887454 (E_RNA) where: Base-Base interactions energy: -400.010 where: short stacking energy: -158.391 Base-Backbone interact. energy: 1.927 local terms energy: -174.804489 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -11.094 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: -133.200 (S_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: 265 Temperature: 0.900000 Total energy: -724.054055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.054055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.854055 (E_RNA) where: Base-Base interactions energy: -414.087 where: short stacking energy: -165.047 Base-Backbone interact. energy: 1.986 local terms energy: -178.753124 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: -133.200 (S_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: 265 Temperature: 0.950000 Total energy: -722.012392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.012392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.612392 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -162.836 Base-Backbone interact. energy: 4.079 local terms energy: -178.363731 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -719.704713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.704713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.504713 (E_RNA) where: Base-Base interactions energy: -412.965 where: short stacking energy: -163.430 Base-Backbone interact. energy: 2.033 local terms energy: -175.572713 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -10.872 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -713.351879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.351879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.151879 (E_RNA) where: Base-Base interactions energy: -407.971 where: short stacking energy: -159.025 Base-Backbone interact. energy: 2.030 local terms energy: -174.210836 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: -133.200 (S_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: 265 Temperature: 1.100000 Total energy: -716.040467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.040467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.840467 (E_RNA) where: Base-Base interactions energy: -409.305 where: short stacking energy: -162.932 Base-Backbone interact. energy: 1.717 local terms energy: -175.253060 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -704.205318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.205318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.805318 (E_RNA) where: Base-Base interactions energy: -401.941 where: short stacking energy: -159.414 Base-Backbone interact. energy: 5.442 local terms energy: -176.306212 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -10.225 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: -131.400 (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: 265 Temperature: 1.200000 Total energy: -710.874427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.874427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.674427 (E_RNA) where: Base-Base interactions energy: -406.435 where: short stacking energy: -157.959 Base-Backbone interact. energy: 2.069 local terms energy: -173.308624 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: -133.200 (S_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: 265 Temperature: 1.250000 Total energy: -699.574681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.574681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.174681 (E_RNA) where: Base-Base interactions energy: -398.998 where: short stacking energy: -155.264 Base-Backbone interact. energy: 1.873 local terms energy: -171.049101 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -705.956830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.956830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.756830 (E_RNA) where: Base-Base interactions energy: -399.904 where: short stacking energy: -157.025 Base-Backbone interact. energy: 0.729 local terms energy: -173.582343 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -705.946482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.946482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.546482 (E_RNA) where: Base-Base interactions energy: -406.235 where: short stacking energy: -162.496 Base-Backbone interact. energy: 1.962 local terms energy: -170.273640 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -9.482 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -724.611733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.611733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.411733 (E_RNA) where: Base-Base interactions energy: -414.594 where: short stacking energy: -164.755 Base-Backbone interact. energy: 1.961 local terms energy: -178.778490 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -728.099585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.099585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.899585 (E_RNA) where: Base-Base interactions energy: -417.178 where: short stacking energy: -167.414 Base-Backbone interact. energy: 1.966 local terms energy: -179.687710 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -724.415626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.415626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.015626 (E_RNA) where: Base-Base interactions energy: -414.960 where: short stacking energy: -166.638 Base-Backbone interact. energy: 1.986 local terms energy: -180.042246 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -715.532554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.532554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.332554 (E_RNA) where: Base-Base interactions energy: -402.474 where: short stacking energy: -165.404 Base-Backbone interact. energy: 2.078 local terms energy: -181.936510 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -710.383244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.383244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.183244 (E_RNA) where: Base-Base interactions energy: -404.653 where: short stacking energy: -160.343 Base-Backbone interact. energy: 1.991 local terms energy: -174.521497 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -9.095 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: -133.200 (S_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: 266 Temperature: 1.150000 Total energy: -712.456074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.456074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.256074 (E_RNA) where: Base-Base interactions energy: -405.298 where: short stacking energy: -160.820 Base-Backbone interact. energy: 1.784 local terms energy: -175.741195 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: -133.200 (S_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: 266 Temperature: 1.200000 Total energy: -704.658594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.658594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.858594 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -157.118 Base-Backbone interact. energy: 1.285 local terms energy: -173.293812 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: -127.800 (S_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: 266 Temperature: 1.250000 Total energy: -715.229959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.229959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.029959 (E_RNA) where: Base-Base interactions energy: -407.043 where: short stacking energy: -162.613 Base-Backbone interact. energy: 2.054 local terms energy: -177.040591 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -702.455894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.455894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.255894 (E_RNA) where: Base-Base interactions energy: -402.838 where: short stacking energy: -154.741 Base-Backbone interact. energy: 1.953 local terms energy: -168.371040 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -688.481356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.481356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.481356 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -154.524 Base-Backbone interact. energy: 2.054 local terms energy: -161.499402 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -10.834 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -40.916 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: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -721.105177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.105177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.705177 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -166.855 Base-Backbone interact. energy: 2.115 local terms energy: -177.224576 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -718.667839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.667839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.267839 (E_RNA) where: Base-Base interactions energy: -414.246 where: short stacking energy: -165.111 Base-Backbone interact. energy: 1.778 local terms energy: -174.800192 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -724.077807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.077807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.877807 (E_RNA) where: Base-Base interactions energy: -411.719 where: short stacking energy: -164.978 Base-Backbone interact. energy: 1.864 local terms energy: -181.023305 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: -133.200 (S_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: 267 Temperature: 1.050000 Total energy: -700.819522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.819522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.019522 (E_RNA) where: Base-Base interactions energy: -402.445 where: short stacking energy: -161.215 Base-Backbone interact. energy: 1.805 local terms energy: -172.379407 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -708.467018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.467018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.267018 (E_RNA) where: Base-Base interactions energy: -400.300 where: short stacking energy: -153.107 Base-Backbone interact. energy: 2.020 local terms energy: -176.987024 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: -133.200 (S_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: 267 Temperature: 1.150000 Total energy: -711.403865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.403865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.003865 (E_RNA) where: Base-Base interactions energy: -405.420 where: short stacking energy: -164.656 Base-Backbone interact. energy: 1.929 local terms energy: -176.512533 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -710.836111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.836111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.636111 (E_RNA) where: Base-Base interactions energy: -404.168 where: short stacking energy: -158.367 Base-Backbone interact. energy: 2.103 local terms energy: -175.571080 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: -133.200 (S_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: 267 Temperature: 1.250000 Total energy: -694.483414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.483414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.283414 (E_RNA) where: Base-Base interactions energy: -397.072 where: short stacking energy: -148.655 Base-Backbone interact. energy: 2.023 local terms energy: -166.233815 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -9.854 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: -133.200 (S_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: -693.969150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.969150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.769150 (E_RNA) where: Base-Base interactions energy: -401.797 where: short stacking energy: -156.535 Base-Backbone interact. energy: 0.605 local terms energy: -168.577629 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -694.076937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.076937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.276937 (E_RNA) where: Base-Base interactions energy: -394.451 where: short stacking energy: -149.099 Base-Backbone interact. energy: 1.440 local terms energy: -173.266206 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -724.809032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.809032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.609032 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -163.175 Base-Backbone interact. energy: 1.796 local terms energy: -181.355133 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -712.932608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.932608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.332608 (E_RNA) where: Base-Base interactions energy: -410.481 where: short stacking energy: -162.812 Base-Backbone interact. energy: 1.391 local terms energy: -174.242742 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -716.141207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.141207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.741207 (E_RNA) where: Base-Base interactions energy: -409.357 where: short stacking energy: -162.171 Base-Backbone interact. energy: 1.801 local terms energy: -177.185952 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -11.373 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -705.680236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.680236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.680236 (E_RNA) where: Base-Base interactions energy: -405.656 where: short stacking energy: -156.582 Base-Backbone interact. energy: 2.096 local terms energy: -176.119890 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -11.548 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -711.967166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.967166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.767166 (E_RNA) where: Base-Base interactions energy: -406.997 where: short stacking energy: -156.240 Base-Backbone interact. energy: 2.049 local terms energy: -173.819674 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -693.557067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.557067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.757067 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -152.050 Base-Backbone interact. energy: 1.313 local terms energy: -163.371371 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -704.979444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.979444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.779444 (E_RNA) where: Base-Base interactions energy: -403.838 where: short stacking energy: -155.756 Base-Backbone interact. energy: 2.008 local terms energy: -169.949420 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: -133.200 (S_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: 268 Temperature: 1.250000 Total energy: -697.489774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.489774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.089774 (E_RNA) where: Base-Base interactions energy: -397.184 where: short stacking energy: -151.373 Base-Backbone interact. energy: 1.950 local terms energy: -170.856079 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -686.818947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.818947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.018947 (E_RNA) where: Base-Base interactions energy: -395.566 where: short stacking energy: -150.597 Base-Backbone interact. energy: 1.923 local terms energy: -165.376146 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: -127.800 (S_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: -703.488525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.488525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.888525 (E_RNA) where: Base-Base interactions energy: -401.000 where: short stacking energy: -159.653 Base-Backbone interact. energy: 2.425 local terms energy: -175.313175 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -727.232950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.232950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032950 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -167.448 Base-Backbone interact. energy: 1.922 local terms energy: -180.455656 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: -133.200 (S_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: 269 Temperature: 0.950000 Total energy: -714.606059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.606059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.806059 (E_RNA) where: Base-Base interactions energy: -410.948 where: short stacking energy: -164.094 Base-Backbone interact. energy: 3.728 local terms energy: -179.586315 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -710.043491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.043491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.243491 (E_RNA) where: Base-Base interactions energy: -413.609 where: short stacking energy: -159.945 Base-Backbone interact. energy: 1.250 local terms energy: -169.884113 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: -127.800 (S_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: 269 Temperature: 1.050000 Total energy: -716.556543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.556543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356543 (E_RNA) where: Base-Base interactions energy: -407.383 where: short stacking energy: -160.912 Base-Backbone interact. energy: 1.664 local terms energy: -177.637513 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -11.145 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: -133.200 (S_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: 269 Temperature: 1.100000 Total energy: -707.949403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.949403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.149403 (E_RNA) where: Base-Base interactions energy: -405.579 where: short stacking energy: -153.869 Base-Backbone interact. energy: 1.004 local terms energy: -175.574569 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -705.375723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.375723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.975723 (E_RNA) where: Base-Base interactions energy: -402.398 where: short stacking energy: -160.386 Base-Backbone interact. energy: 1.612 local terms energy: -173.189936 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: -131.400 (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: 269 Temperature: 1.200000 Total energy: -701.146783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.146783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.346783 (E_RNA) where: Base-Base interactions energy: -404.824 where: short stacking energy: -158.471 Base-Backbone interact. energy: 1.877 local terms energy: -170.399765 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -11.308 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -695.192082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.192082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.192082 (E_RNA) where: Base-Base interactions energy: -398.402 where: short stacking energy: -154.587 Base-Backbone interact. energy: 1.552 local terms energy: -172.341930 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -41.464 flat angles P-C4'-P energy: -29.286 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: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -700.902464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.902464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.102464 (E_RNA) where: Base-Base interactions energy: -405.170 where: short stacking energy: -158.337 Base-Backbone interact. energy: 2.291 local terms energy: -170.223566 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: -127.800 (S_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: -692.409182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.409182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.609182 (E_RNA) where: Base-Base interactions energy: -399.544 where: short stacking energy: -154.459 Base-Backbone interact. energy: 3.748 local terms energy: -168.812847 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -713.215052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.215052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.415052 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -160.159 Base-Backbone interact. energy: 1.954 local terms energy: -172.839040 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: -127.800 (S_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: 270 Temperature: 0.950000 Total energy: -726.516832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.516832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.316832 (E_RNA) where: Base-Base interactions energy: -418.029 where: short stacking energy: -166.712 Base-Backbone interact. energy: 1.821 local terms energy: -177.109412 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -723.862461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.862461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.662461 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -164.849 Base-Backbone interact. energy: 1.862 local terms energy: -179.068593 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: -133.200 (S_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: 270 Temperature: 1.050000 Total energy: -716.850217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.850217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.650217 (E_RNA) where: Base-Base interactions energy: -409.039 where: short stacking energy: -161.550 Base-Backbone interact. energy: 2.057 local terms energy: -176.667710 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: -133.200 (S_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: 270 Temperature: 1.100000 Total energy: -708.619354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.619354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.219354 (E_RNA) where: Base-Base interactions energy: -405.595 where: short stacking energy: -163.754 Base-Backbone interact. energy: 1.947 local terms energy: -173.571491 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -700.719824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.719824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.919824 (E_RNA) where: Base-Base interactions energy: -397.229 where: short stacking energy: -154.098 Base-Backbone interact. energy: 1.973 local terms energy: -177.664171 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -696.603829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.603829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.603829 (E_RNA) where: Base-Base interactions energy: -399.385 where: short stacking energy: -150.645 Base-Backbone interact. energy: 1.455 local terms energy: -172.673615 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -27.744 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: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -696.502437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.502437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.702437 (E_RNA) where: Base-Base interactions energy: -395.913 where: short stacking energy: -154.402 Base-Backbone interact. energy: 2.119 local terms energy: -174.908088 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -695.185140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.185140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185140 (E_RNA) where: Base-Base interactions energy: -405.917 where: short stacking energy: -160.267 Base-Backbone interact. energy: 2.461 local terms energy: -165.729799 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -10.478 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -696.291821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.291821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.491821 (E_RNA) where: Base-Base interactions energy: -402.826 where: short stacking energy: -159.731 Base-Backbone interact. energy: 2.111 local terms energy: -167.777118 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -715.810673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.810673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.010673 (E_RNA) where: Base-Base interactions energy: -409.448 where: short stacking energy: -158.100 Base-Backbone interact. energy: 1.302 local terms energy: -179.864825 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: -127.800 (S_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: 271 Temperature: 0.950000 Total energy: -719.105790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.105790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.905790 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -162.738 Base-Backbone interact. energy: 1.352 local terms energy: -179.260699 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -718.102573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.102573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.102573 (E_RNA) where: Base-Base interactions energy: -422.323 where: short stacking energy: -159.963 Base-Backbone interact. energy: 1.933 local terms energy: -171.712616 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -27.683 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -719.565467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.565467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.365467 (E_RNA) where: Base-Base interactions energy: -411.991 where: short stacking energy: -163.859 Base-Backbone interact. energy: 1.584 local terms energy: -175.958849 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: -133.200 (S_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: 271 Temperature: 1.100000 Total energy: -699.980942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.980942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.580942 (E_RNA) where: Base-Base interactions energy: -399.710 where: short stacking energy: -155.290 Base-Backbone interact. energy: 2.612 local terms energy: -171.482615 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -11.868 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -709.155031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.155031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.955031 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -155.341 Base-Backbone interact. energy: 2.624 local terms energy: -174.663393 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -705.912327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.912327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112327 (E_RNA) where: Base-Base interactions energy: -405.974 where: short stacking energy: -160.679 Base-Backbone interact. energy: 0.157 local terms energy: -172.295102 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -688.389303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.389303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.589303 (E_RNA) where: Base-Base interactions energy: -390.066 where: short stacking energy: -149.850 Base-Backbone interact. energy: 2.046 local terms energy: -172.569063 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -10.982 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -690.263653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.263653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.263653 (E_RNA) where: Base-Base interactions energy: -397.279 where: short stacking energy: -159.116 Base-Backbone interact. energy: 2.180 local terms energy: -169.164759 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -27.313 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: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -686.016645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.016645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.616645 (E_RNA) where: Base-Base interactions energy: -387.344 where: short stacking energy: -148.576 Base-Backbone interact. energy: 2.903 local terms energy: -170.175137 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -725.346851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.346851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.146851 (E_RNA) where: Base-Base interactions energy: -414.591 where: short stacking energy: -163.187 Base-Backbone interact. energy: 2.039 local terms energy: -179.595187 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: -133.200 (S_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: 272 Temperature: 0.950000 Total energy: -715.414469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.414469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.414469 (E_RNA) where: Base-Base interactions energy: -412.537 where: short stacking energy: -163.485 Base-Backbone interact. energy: 2.072 local terms energy: -178.950104 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -710.563027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.563027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.363027 (E_RNA) where: Base-Base interactions energy: -404.995 where: short stacking energy: -158.904 Base-Backbone interact. energy: 2.028 local terms energy: -174.395717 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -723.362375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.362375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.162375 (E_RNA) where: Base-Base interactions energy: -411.915 where: short stacking energy: -161.292 Base-Backbone interact. energy: 1.940 local terms energy: -180.187536 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -715.268413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.268413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.268413 (E_RNA) where: Base-Base interactions energy: -410.388 where: short stacking energy: -162.883 Base-Backbone interact. energy: 2.016 local terms energy: -180.896402 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -47.838 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -702.305148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.305148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.705148 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -155.204 Base-Backbone interact. energy: 3.258 local terms energy: -166.368924 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -11.253 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -703.472623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.472623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.672623 (E_RNA) where: Base-Base interactions energy: -407.052 where: short stacking energy: -156.429 Base-Backbone interact. energy: 1.220 local terms energy: -169.841042 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -10.690 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: -127.800 (S_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: -698.158366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.158366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.158366 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -157.590 Base-Backbone interact. energy: 5.274 local terms energy: -169.812397 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -697.505586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.505586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.505586 (E_RNA) where: Base-Base interactions energy: -395.847 where: short stacking energy: -153.419 Base-Backbone interact. energy: 2.120 local terms energy: -177.779112 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -690.083637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.083637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.283637 (E_RNA) where: Base-Base interactions energy: -393.306 where: short stacking energy: -153.225 Base-Backbone interact. energy: 2.272 local terms energy: -171.248997 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -724.473300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.473300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.273300 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -166.086 Base-Backbone interact. energy: 2.061 local terms energy: -178.342696 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -720.625391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.625391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425391 (E_RNA) where: Base-Base interactions energy: -409.429 where: short stacking energy: -160.489 Base-Backbone interact. energy: 1.920 local terms energy: -179.916623 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: -133.200 (S_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: 273 Temperature: 1.000000 Total energy: -719.508028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.508028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.308028 (E_RNA) where: Base-Base interactions energy: -419.176 where: short stacking energy: -165.433 Base-Backbone interact. energy: 2.085 local terms energy: -169.216611 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -8.580 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -717.054808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.054808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.854808 (E_RNA) where: Base-Base interactions energy: -405.370 where: short stacking energy: -157.492 Base-Backbone interact. energy: 1.436 local terms energy: -179.920191 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -714.424327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.424327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.224327 (E_RNA) where: Base-Base interactions energy: -404.247 where: short stacking energy: -162.122 Base-Backbone interact. energy: 1.911 local terms energy: -178.888364 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: -133.200 (S_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: -705.392285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.392285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.792285 (E_RNA) where: Base-Base interactions energy: -403.247 where: short stacking energy: -160.196 Base-Backbone interact. energy: 1.793 local terms energy: -174.338468 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -706.230533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.230533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.030533 (E_RNA) where: Base-Base interactions energy: -403.075 where: short stacking energy: -161.398 Base-Backbone interact. energy: 4.049 local terms energy: -174.003657 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -10.052 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: -133.200 (S_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: 273 Temperature: 1.250000 Total energy: -713.239901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.239901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.039901 (E_RNA) where: Base-Base interactions energy: -409.828 where: short stacking energy: -161.718 Base-Backbone interact. energy: 2.689 local terms energy: -172.901490 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -10.235 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: -133.200 (S_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: -691.558303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.558303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.558303 (E_RNA) where: Base-Base interactions energy: -398.255 where: short stacking energy: -154.623 Base-Backbone interact. energy: 0.462 local terms energy: -167.764816 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -38.887 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: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -693.327486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.327486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.527486 (E_RNA) where: Base-Base interactions energy: -400.513 where: short stacking energy: -156.841 Base-Backbone interact. energy: 1.184 local terms energy: -166.198761 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -724.410824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.410824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.210824 (E_RNA) where: Base-Base interactions energy: -415.818 where: short stacking energy: -165.875 Base-Backbone interact. energy: 2.243 local terms energy: -177.635628 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: -133.200 (S_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: 274 Temperature: 0.950000 Total energy: -720.518173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.518173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.318173 (E_RNA) where: Base-Base interactions energy: -411.818 where: short stacking energy: -161.519 Base-Backbone interact. energy: 2.120 local terms energy: -177.619759 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: -133.200 (S_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: 274 Temperature: 1.000000 Total energy: -708.263019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.263019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063019 (E_RNA) where: Base-Base interactions energy: -399.953 where: short stacking energy: -150.756 Base-Backbone interact. energy: 1.773 local terms energy: -176.883121 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: -133.200 (S_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: 274 Temperature: 1.050000 Total energy: -717.347876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.347876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.947876 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -165.827 Base-Backbone interact. energy: 1.440 local terms energy: -175.957140 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -700.653669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.653669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.853669 (E_RNA) where: Base-Base interactions energy: -400.901 where: short stacking energy: -158.763 Base-Backbone interact. energy: 1.899 local terms energy: -173.851990 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: -127.800 (S_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: 274 Temperature: 1.150000 Total energy: -706.654889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.654889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.454889 (E_RNA) where: Base-Base interactions energy: -398.899 where: short stacking energy: -158.061 Base-Backbone interact. energy: 1.744 local terms energy: -176.299985 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: -133.200 (S_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: 274 Temperature: 1.200000 Total energy: -697.845119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.845119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.245119 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -155.388 Base-Backbone interact. energy: 3.114 local terms energy: -169.732126 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -701.230967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.230967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.630967 (E_RNA) where: Base-Base interactions energy: -396.799 where: short stacking energy: -150.694 Base-Backbone interact. energy: 2.120 local terms energy: -176.951635 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -699.813888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.813888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413888 (E_RNA) where: Base-Base interactions energy: -402.837 where: short stacking energy: -158.150 Base-Backbone interact. energy: 1.978 local terms energy: -167.554574 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -8.887 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -687.841617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.841617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.041617 (E_RNA) where: Base-Base interactions energy: -391.967 where: short stacking energy: -151.191 Base-Backbone interact. energy: 1.257 local terms energy: -169.330999 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -724.402329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.402329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.202329 (E_RNA) where: Base-Base interactions energy: -413.530 where: short stacking energy: -163.880 Base-Backbone interact. energy: 2.085 local terms energy: -179.757004 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: -133.200 (S_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: -720.843772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.843772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.643772 (E_RNA) where: Base-Base interactions energy: -410.821 where: short stacking energy: -161.947 Base-Backbone interact. energy: 2.104 local terms energy: -178.926753 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: -133.200 (S_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: -718.132878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.132878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.932878 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -165.904 Base-Backbone interact. energy: 2.090 local terms energy: -174.243003 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: -133.200 (S_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: 275 Temperature: 1.050000 Total energy: -718.850840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.850840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.650840 (E_RNA) where: Base-Base interactions energy: -410.479 where: short stacking energy: -161.228 Base-Backbone interact. energy: 2.159 local terms energy: -177.330627 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: -133.200 (S_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: 275 Temperature: 1.100000 Total energy: -711.780208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.780208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.180208 (E_RNA) where: Base-Base interactions energy: -404.434 where: short stacking energy: -157.782 Base-Backbone interact. energy: 1.306 local terms energy: -179.052374 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: -129.600 (S_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: 275 Temperature: 1.150000 Total energy: -712.422790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.422790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.022790 (E_RNA) where: Base-Base interactions energy: -403.353 where: short stacking energy: -160.786 Base-Backbone interact. energy: 3.087 local terms energy: -180.756820 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: -131.400 (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: 275 Temperature: 1.200000 Total energy: -710.924723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.924723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.524723 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -164.099 Base-Backbone interact. energy: 1.746 local terms energy: -171.446002 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -693.921340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.921340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.521340 (E_RNA) where: Base-Base interactions energy: -397.813 where: short stacking energy: -157.088 Base-Backbone interact. energy: 2.024 local terms energy: -166.731799 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -701.658464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.658464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.858464 (E_RNA) where: Base-Base interactions energy: -409.801 where: short stacking energy: -157.666 Base-Backbone interact. energy: 2.317 local terms energy: -166.374524 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: -127.800 (S_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: -700.763749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.763749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.563749 (E_RNA) where: Base-Base interactions energy: -407.921 where: short stacking energy: -161.504 Base-Backbone interact. energy: 2.096 local terms energy: -161.738529 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -6.733 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: -133.200 (S_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: -723.411392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.411392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.211392 (E_RNA) where: Base-Base interactions energy: -414.942 where: short stacking energy: -168.259 Base-Backbone interact. energy: 1.736 local terms energy: -177.005326 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -11.319 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: -133.200 (S_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: 276 Temperature: 0.950000 Total energy: -724.744750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.744750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.544750 (E_RNA) where: Base-Base interactions energy: -416.563 where: short stacking energy: -166.220 Base-Backbone interact. energy: 1.873 local terms energy: -176.853936 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -723.166725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.166725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.966725 (E_RNA) where: Base-Base interactions energy: -410.405 where: short stacking energy: -161.974 Base-Backbone interact. energy: 2.063 local terms energy: -181.624330 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: -133.200 (S_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: 276 Temperature: 1.050000 Total energy: -714.908895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.908895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.708895 (E_RNA) where: Base-Base interactions energy: -409.805 where: short stacking energy: -163.476 Base-Backbone interact. energy: 2.019 local terms energy: -173.923064 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: -133.200 (S_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: 276 Temperature: 1.100000 Total energy: -716.007367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.007367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.807367 (E_RNA) where: Base-Base interactions energy: -405.545 where: short stacking energy: -162.547 Base-Backbone interact. energy: 2.082 local terms energy: -179.345023 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -714.418187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.418187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.218187 (E_RNA) where: Base-Base interactions energy: -405.244 where: short stacking energy: -155.918 Base-Backbone interact. energy: 1.514 local terms energy: -177.488112 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -693.341139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.341139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.541139 (E_RNA) where: Base-Base interactions energy: -396.100 where: short stacking energy: -156.911 Base-Backbone interact. energy: 1.671 local terms energy: -171.111788 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: -127.800 (S_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: 276 Temperature: 1.250000 Total energy: -696.850445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.850445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.050445 (E_RNA) where: Base-Base interactions energy: -396.946 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.584 local terms energy: -171.521010 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -711.196113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.196113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.596113 (E_RNA) where: Base-Base interactions energy: -405.941 where: short stacking energy: -162.498 Base-Backbone interact. energy: 2.596 local terms energy: -178.250847 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -708.180219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.180219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.980219 (E_RNA) where: Base-Base interactions energy: -400.001 where: short stacking energy: -157.577 Base-Backbone interact. energy: 1.937 local terms energy: -176.915913 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: -133.200 (S_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: -722.621148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.621148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.421148 (E_RNA) where: Base-Base interactions energy: -407.995 where: short stacking energy: -161.196 Base-Backbone interact. energy: 2.112 local terms energy: -183.537758 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: -133.200 (S_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: 277 Temperature: 0.950000 Total energy: -717.537413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.537413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.137413 (E_RNA) where: Base-Base interactions energy: -408.083 where: short stacking energy: -161.371 Base-Backbone interact. energy: 2.085 local terms energy: -180.139635 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: -131.400 (S_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: 277 Temperature: 1.000000 Total energy: -724.288990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.288990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.088990 (E_RNA) where: Base-Base interactions energy: -414.455 where: short stacking energy: -164.248 Base-Backbone interact. energy: 1.775 local terms energy: -178.408717 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: -133.200 (S_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: 277 Temperature: 1.050000 Total energy: -718.408496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.408496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.008496 (E_RNA) where: Base-Base interactions energy: -409.648 where: short stacking energy: -163.167 Base-Backbone interact. energy: 1.835 local terms energy: -179.195543 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -709.767196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.767196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.567196 (E_RNA) where: Base-Base interactions energy: -406.747 where: short stacking energy: -161.893 Base-Backbone interact. energy: 1.117 local terms energy: -170.937166 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -712.213154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.213154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.813154 (E_RNA) where: Base-Base interactions energy: -410.868 where: short stacking energy: -163.713 Base-Backbone interact. energy: 1.976 local terms energy: -171.921015 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -10.992 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -707.306961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.306961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.106961 (E_RNA) where: Base-Base interactions energy: -403.545 where: short stacking energy: -160.873 Base-Backbone interact. energy: 2.065 local terms energy: -172.627038 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: -133.200 (S_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: 277 Temperature: 1.250000 Total energy: -703.270694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.270694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.670694 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -157.886 Base-Backbone interact. energy: 0.135 local terms energy: -159.333782 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: -129.600 (S_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: 277 Temperature: 1.300000 Total energy: -707.662082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.662082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.262082 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -156.137 Base-Backbone interact. energy: 2.031 local terms energy: -176.702177 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -684.878876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.878876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.878876 (E_RNA) where: Base-Base interactions energy: -395.035 where: short stacking energy: -153.125 Base-Backbone interact. energy: 0.723 local terms energy: -164.566472 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -10.552 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -718.279191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.279191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.079191 (E_RNA) where: Base-Base interactions energy: -405.284 where: short stacking energy: -160.114 Base-Backbone interact. energy: 2.014 local terms energy: -181.809629 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: -133.200 (S_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: -719.508603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.508603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.308603 (E_RNA) where: Base-Base interactions energy: -409.125 where: short stacking energy: -162.657 Base-Backbone interact. energy: 2.130 local terms energy: -179.314102 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: -133.200 (S_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: 278 Temperature: 1.000000 Total energy: -715.945324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.945324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.145324 (E_RNA) where: Base-Base interactions energy: -412.392 where: short stacking energy: -162.969 Base-Backbone interact. energy: 1.963 local terms energy: -177.715936 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: -127.800 (S_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: 278 Temperature: 1.050000 Total energy: -708.088608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.088608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.688608 (E_RNA) where: Base-Base interactions energy: -407.694 where: short stacking energy: -158.743 Base-Backbone interact. energy: 3.504 local terms energy: -172.498901 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -711.522431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.522431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.122431 (E_RNA) where: Base-Base interactions energy: -404.332 where: short stacking energy: -161.112 Base-Backbone interact. energy: 2.023 local terms energy: -177.813925 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -716.073823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.073823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.873823 (E_RNA) where: Base-Base interactions energy: -404.872 where: short stacking energy: -160.090 Base-Backbone interact. energy: 2.137 local terms energy: -180.138560 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: -133.200 (S_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: 278 Temperature: 1.200000 Total energy: -699.618005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.618005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.018005 (E_RNA) where: Base-Base interactions energy: -404.355 where: short stacking energy: -162.039 Base-Backbone interact. energy: 2.093 local terms energy: -167.755334 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -7.989 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -694.557136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.557136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.757136 (E_RNA) where: Base-Base interactions energy: -396.958 where: short stacking energy: -156.343 Base-Backbone interact. energy: 4.001 local terms energy: -173.799970 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -696.512819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.512819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.512819 (E_RNA) where: Base-Base interactions energy: -397.296 where: short stacking energy: -151.776 Base-Backbone interact. energy: 1.988 local terms energy: -175.204621 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -27.857 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: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -696.204988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.204988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.404988 (E_RNA) where: Base-Base interactions energy: -394.033 where: short stacking energy: -153.981 Base-Backbone interact. energy: 1.096 local terms energy: -175.468616 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -714.863694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.863694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.463694 (E_RNA) where: Base-Base interactions energy: -408.170 where: short stacking energy: -160.988 Base-Backbone interact. energy: 2.434 local terms energy: -177.727699 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -716.646849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.646849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.446849 (E_RNA) where: Base-Base interactions energy: -404.961 where: short stacking energy: -161.882 Base-Backbone interact. energy: 1.392 local terms energy: -179.877065 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: -133.200 (S_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: 279 Temperature: 1.000000 Total energy: -719.028225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.028225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.828225 (E_RNA) where: Base-Base interactions energy: -411.440 where: short stacking energy: -160.364 Base-Backbone interact. energy: 2.103 local terms energy: -176.491423 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: -133.200 (S_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: 279 Temperature: 1.050000 Total energy: -719.797293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.797293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.597293 (E_RNA) where: Base-Base interactions energy: -412.315 where: short stacking energy: -159.566 Base-Backbone interact. energy: 1.976 local terms energy: -176.257753 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -718.278015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.278015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.078015 (E_RNA) where: Base-Base interactions energy: -417.279 where: short stacking energy: -164.772 Base-Backbone interact. energy: 4.614 local terms energy: -172.413617 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -707.182638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.182638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.782638 (E_RNA) where: Base-Base interactions energy: -403.030 where: short stacking energy: -163.690 Base-Backbone interact. energy: 2.153 local terms energy: -174.905414 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -701.643143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.643143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.443143 (E_RNA) where: Base-Base interactions energy: -395.282 where: short stacking energy: -148.720 Base-Backbone interact. energy: 1.359 local terms energy: -174.519743 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: -133.200 (S_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: 279 Temperature: 1.250000 Total energy: -708.638597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.638597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.438597 (E_RNA) where: Base-Base interactions energy: -408.367 where: short stacking energy: -154.339 Base-Backbone interact. energy: 2.095 local terms energy: -169.165854 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -8.322 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -694.886557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.886557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.486557 (E_RNA) where: Base-Base interactions energy: -390.671 where: short stacking energy: -152.834 Base-Backbone interact. energy: 2.162 local terms energy: -174.977984 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: -131.400 (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: 279 Temperature: 1.350000 Total energy: -698.002847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.002847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.202847 (E_RNA) where: Base-Base interactions energy: -403.183 where: short stacking energy: -157.918 Base-Backbone interact. energy: 1.019 local terms energy: -168.039504 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -726.010511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.010511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.810511 (E_RNA) where: Base-Base interactions energy: -419.571 where: short stacking energy: -167.915 Base-Backbone interact. energy: 2.091 local terms energy: -175.330407 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: -133.200 (S_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: 280 Temperature: 0.950000 Total energy: -714.664067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.664067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.264067 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -158.605 Base-Backbone interact. energy: 1.809 local terms energy: -171.266838 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: -131.400 (S_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: 280 Temperature: 1.000000 Total energy: -702.781445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.781445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.781445 (E_RNA) where: Base-Base interactions energy: -402.597 where: short stacking energy: -153.267 Base-Backbone interact. energy: 1.728 local terms energy: -175.912135 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -29.650 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: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -708.700397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.700397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.300397 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -159.793 Base-Backbone interact. energy: 4.756 local terms energy: -172.796635 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -10.919 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -699.814568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.814568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.014568 (E_RNA) where: Base-Base interactions energy: -407.110 where: short stacking energy: -153.003 Base-Backbone interact. energy: 1.749 local terms energy: -166.652889 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: -127.800 (S_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: 280 Temperature: 1.150000 Total energy: -706.475608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.475608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.275608 (E_RNA) where: Base-Base interactions energy: -401.155 where: short stacking energy: -152.286 Base-Backbone interact. energy: 1.923 local terms energy: -174.042881 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -703.729433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.729433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.329433 (E_RNA) where: Base-Base interactions energy: -400.402 where: short stacking energy: -156.130 Base-Backbone interact. energy: 0.855 local terms energy: -172.782273 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -694.263908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.263908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.463908 (E_RNA) where: Base-Base interactions energy: -399.277 where: short stacking energy: -148.273 Base-Backbone interact. energy: 1.938 local terms energy: -169.124901 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -9.061 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -691.469534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.469534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.469534 (E_RNA) where: Base-Base interactions energy: -400.776 where: short stacking energy: -153.887 Base-Backbone interact. energy: 1.916 local terms energy: -166.609447 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -24.550 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: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -688.835858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.835858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.035858 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -148.823 Base-Backbone interact. energy: 1.858 local terms energy: -168.911461 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -722.439452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.439452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.239452 (E_RNA) where: Base-Base interactions energy: -418.689 where: short stacking energy: -166.597 Base-Backbone interact. energy: 1.874 local terms energy: -172.424412 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -11.166 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -716.782453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.782453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.582453 (E_RNA) where: Base-Base interactions energy: -414.611 where: short stacking energy: -165.099 Base-Backbone interact. energy: 2.126 local terms energy: -171.097599 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: -133.200 (S_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: 281 Temperature: 1.000000 Total energy: -712.375932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.375932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.375932 (E_RNA) where: Base-Base interactions energy: -413.735 where: short stacking energy: -158.707 Base-Backbone interact. energy: 2.281 local terms energy: -174.922128 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -27.913 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: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -703.051063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.051063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.051063 (E_RNA) where: Base-Base interactions energy: -403.669 where: short stacking energy: -153.284 Base-Backbone interact. energy: 0.367 local terms energy: -173.748686 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -41.533 flat angles P-C4'-P energy: -28.248 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: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -696.567697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.567697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.767697 (E_RNA) where: Base-Base interactions energy: -400.414 where: short stacking energy: -156.253 Base-Backbone interact. energy: 1.412 local terms energy: -169.765687 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -698.585919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.585919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.585919 (E_RNA) where: Base-Base interactions energy: -404.743 where: short stacking energy: -157.421 Base-Backbone interact. energy: 1.956 local terms energy: -169.799150 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -40.892 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: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -698.760757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.760757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.560757 (E_RNA) where: Base-Base interactions energy: -392.620 where: short stacking energy: -147.417 Base-Backbone interact. energy: 2.005 local terms energy: -174.945245 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: -133.200 (S_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: 281 Temperature: 1.250000 Total energy: -702.035215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.035215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.635215 (E_RNA) where: Base-Base interactions energy: -395.512 where: short stacking energy: -151.031 Base-Backbone interact. energy: 1.827 local terms energy: -176.949863 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -694.771747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.771747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.971747 (E_RNA) where: Base-Base interactions energy: -394.045 where: short stacking energy: -151.714 Base-Backbone interact. energy: 1.805 local terms energy: -174.731114 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -688.239860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.239860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.239860 (E_RNA) where: Base-Base interactions energy: -397.077 where: short stacking energy: -152.488 Base-Backbone interact. energy: 1.602 local terms energy: -166.764779 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -41.481 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: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -721.975739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.975739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.775739 (E_RNA) where: Base-Base interactions energy: -411.091 where: short stacking energy: -157.979 Base-Backbone interact. energy: 2.112 local terms energy: -179.796092 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -12.034 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -722.983951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.983951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.183951 (E_RNA) where: Base-Base interactions energy: -428.314 where: short stacking energy: -158.079 Base-Backbone interact. energy: 3.144 local terms energy: -170.013172 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -10.980 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -712.832399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.832399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.832399 (E_RNA) where: Base-Base interactions energy: -409.764 where: short stacking energy: -157.495 Base-Backbone interact. energy: 0.693 local terms energy: -177.761792 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -28.936 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: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -706.802782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.802782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.002782 (E_RNA) where: Base-Base interactions energy: -406.588 where: short stacking energy: -157.421 Base-Backbone interact. energy: 2.436 local terms energy: -174.851043 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -699.650768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.650768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.850768 (E_RNA) where: Base-Base interactions energy: -405.084 where: short stacking energy: -156.262 Base-Backbone interact. energy: 0.750 local terms energy: -167.516625 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: -127.800 (S_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: 282 Temperature: 1.150000 Total energy: -695.209212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.209212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.409212 (E_RNA) where: Base-Base interactions energy: -400.593 where: short stacking energy: -157.065 Base-Backbone interact. energy: 0.938 local terms energy: -167.754442 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -705.588441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.588441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.188441 (E_RNA) where: Base-Base interactions energy: -399.897 where: short stacking energy: -157.551 Base-Backbone interact. energy: 2.001 local terms energy: -176.293169 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -702.160131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.160131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.760131 (E_RNA) where: Base-Base interactions energy: -406.171 where: short stacking energy: -162.971 Base-Backbone interact. energy: 1.930 local terms energy: -166.518901 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -697.830352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.830352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.830352 (E_RNA) where: Base-Base interactions energy: -403.860 where: short stacking energy: -155.992 Base-Backbone interact. energy: 3.008 local terms energy: -170.979041 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -27.063 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: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -695.129466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.129466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.729466 (E_RNA) where: Base-Base interactions energy: -395.815 where: short stacking energy: -158.819 Base-Backbone interact. energy: 2.843 local terms energy: -170.757264 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -727.362647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.362647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.162647 (E_RNA) where: Base-Base interactions energy: -414.344 where: short stacking energy: -165.445 Base-Backbone interact. energy: 1.941 local terms energy: -181.759422 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -727.135366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.135366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.935366 (E_RNA) where: Base-Base interactions energy: -417.421 where: short stacking energy: -167.162 Base-Backbone interact. energy: 2.096 local terms energy: -178.610928 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -723.226672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.226672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.226672 (E_RNA) where: Base-Base interactions energy: -431.289 where: short stacking energy: -159.194 Base-Backbone interact. energy: 2.275 local terms energy: -168.212771 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -43.224 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: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -703.943075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.943075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.143075 (E_RNA) where: Base-Base interactions energy: -400.222 where: short stacking energy: -159.070 Base-Backbone interact. energy: 0.670 local terms energy: -176.591284 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -705.854854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.854854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.054854 (E_RNA) where: Base-Base interactions energy: -405.581 where: short stacking energy: -159.256 Base-Backbone interact. energy: 2.282 local terms energy: -174.755271 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -698.174422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.174422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.174422 (E_RNA) where: Base-Base interactions energy: -401.325 where: short stacking energy: -157.843 Base-Backbone interact. energy: 1.027 local terms energy: -171.876603 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -11.322 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -30.080 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: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -700.401365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.401365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.201365 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -156.072 Base-Backbone interact. energy: 1.867 local terms energy: -165.304805 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -6.773 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -695.383903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.383903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.583903 (E_RNA) where: Base-Base interactions energy: -397.746 where: short stacking energy: -148.192 Base-Backbone interact. energy: 1.802 local terms energy: -171.640296 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -704.794020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.794020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.594020 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -158.785 Base-Backbone interact. energy: 2.134 local terms energy: -166.448766 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -11.384 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -690.816545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.816545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.216545 (E_RNA) where: Base-Base interactions energy: -399.476 where: short stacking energy: -153.716 Base-Backbone interact. energy: 2.368 local terms energy: -164.108367 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -6.830 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -727.877848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.877848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.677848 (E_RNA) where: Base-Base interactions energy: -415.202 where: short stacking energy: -164.660 Base-Backbone interact. energy: 1.179 local terms energy: -180.654909 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: -133.200 (S_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: 284 Temperature: 0.950000 Total energy: -726.284925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.284925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.084925 (E_RNA) where: Base-Base interactions energy: -415.066 where: short stacking energy: -167.297 Base-Backbone interact. energy: 1.996 local terms energy: -180.014636 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -10.455 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -704.015573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.015573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.615573 (E_RNA) where: Base-Base interactions energy: -399.971 where: short stacking energy: -159.617 Base-Backbone interact. energy: 1.933 local terms energy: -174.577561 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -718.835651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.835651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.835651 (E_RNA) where: Base-Base interactions energy: -421.522 where: short stacking energy: -158.450 Base-Backbone interact. energy: 1.834 local terms energy: -173.148247 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -11.442 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -30.707 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: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -707.920926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.920926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.920926 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -155.418 Base-Backbone interact. energy: 3.812 local terms energy: -172.686690 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -10.642 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -695.877387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.877387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.077387 (E_RNA) where: Base-Base interactions energy: -399.935 where: short stacking energy: -157.400 Base-Backbone interact. energy: 1.304 local terms energy: -169.446475 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -695.071938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.071938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.471938 (E_RNA) where: Base-Base interactions energy: -398.816 where: short stacking energy: -148.109 Base-Backbone interact. energy: 1.616 local terms energy: -168.271733 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -10.899 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -697.121396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.121396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.521396 (E_RNA) where: Base-Base interactions energy: -399.609 where: short stacking energy: -158.660 Base-Backbone interact. energy: 1.988 local terms energy: -169.900046 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -11.686 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -692.661332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.661332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.661332 (E_RNA) where: Base-Base interactions energy: -396.312 where: short stacking energy: -152.121 Base-Backbone interact. energy: 1.830 local terms energy: -172.179368 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -28.162 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: 284 Temperature: 1.350000 Total energy: -693.390002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.390002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.590002 (E_RNA) where: Base-Base interactions energy: -394.218 where: short stacking energy: -152.553 Base-Backbone interact. energy: 0.964 local terms energy: -172.335924 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -721.820250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.820250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.620250 (E_RNA) where: Base-Base interactions energy: -411.718 where: short stacking energy: -164.196 Base-Backbone interact. energy: 1.971 local terms energy: -178.872610 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -10.971 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: -133.200 (S_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: 285 Temperature: 0.950000 Total energy: -709.211154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.211154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.611154 (E_RNA) where: Base-Base interactions energy: -405.705 where: short stacking energy: -162.335 Base-Backbone interact. energy: 1.097 local terms energy: -175.002835 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -714.013860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.013860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.413860 (E_RNA) where: Base-Base interactions energy: -415.153 where: short stacking energy: -157.680 Base-Backbone interact. energy: 1.969 local terms energy: -171.230577 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -10.301 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -716.138456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.138456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.938456 (E_RNA) where: Base-Base interactions energy: -412.701 where: short stacking energy: -162.770 Base-Backbone interact. energy: 2.106 local terms energy: -172.343749 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -714.605571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.605571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.605571 (E_RNA) where: Base-Base interactions energy: -417.516 where: short stacking energy: -156.551 Base-Backbone interact. energy: 2.693 local terms energy: -173.783121 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -10.714 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -705.187541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.187541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.587541 (E_RNA) where: Base-Base interactions energy: -405.045 where: short stacking energy: -160.321 Base-Backbone interact. energy: 1.902 local terms energy: -172.444681 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -7.397 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: -129.600 (S_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: 285 Temperature: 1.200000 Total energy: -696.709539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.709539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909539 (E_RNA) where: Base-Base interactions energy: -403.188 where: short stacking energy: -155.106 Base-Backbone interact. energy: 2.006 local terms energy: -167.727244 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -7.994 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: -127.800 (S_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: 285 Temperature: 1.250000 Total energy: -696.603603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.603603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.803603 (E_RNA) where: Base-Base interactions energy: -397.291 where: short stacking energy: -151.671 Base-Backbone interact. energy: 1.491 local terms energy: -173.003052 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -691.829126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.829126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.029126 (E_RNA) where: Base-Base interactions energy: -398.064 where: short stacking energy: -152.027 Base-Backbone interact. energy: 1.634 local terms energy: -167.598169 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: -127.800 (S_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: 285 Temperature: 1.350000 Total energy: -695.431744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.431744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.631744 (E_RNA) where: Base-Base interactions energy: -400.181 where: short stacking energy: -154.606 Base-Backbone interact. energy: 1.273 local terms energy: -168.724135 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -728.449955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.449955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.249955 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -166.238 Base-Backbone interact. energy: 0.916 local terms energy: -180.105779 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: -133.200 (S_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: 286 Temperature: 0.950000 Total energy: -715.444998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.444998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.244998 (E_RNA) where: Base-Base interactions energy: -410.397 where: short stacking energy: -165.334 Base-Backbone interact. energy: 2.127 local terms energy: -173.975123 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -11.829 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -719.397968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.397968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.197968 (E_RNA) where: Base-Base interactions energy: -411.457 where: short stacking energy: -161.443 Base-Backbone interact. energy: 0.822 local terms energy: -175.562085 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: -133.200 (S_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: 286 Temperature: 1.050000 Total energy: -715.186885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.186885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.986885 (E_RNA) where: Base-Base interactions energy: -406.367 where: short stacking energy: -161.049 Base-Backbone interact. energy: 3.071 local terms energy: -178.690784 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -712.618730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.618730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.218730 (E_RNA) where: Base-Base interactions energy: -409.323 where: short stacking energy: -161.103 Base-Backbone interact. energy: 1.486 local terms energy: -173.382029 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -710.667047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.667047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.467047 (E_RNA) where: Base-Base interactions energy: -406.697 where: short stacking energy: -157.012 Base-Backbone interact. energy: 2.128 local terms energy: -172.898637 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: -133.200 (S_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: 286 Temperature: 1.200000 Total energy: -701.027542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.027542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.427542 (E_RNA) where: Base-Base interactions energy: -400.772 where: short stacking energy: -156.854 Base-Backbone interact. energy: 2.878 local terms energy: -173.533086 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -699.412909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.412909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.012909 (E_RNA) where: Base-Base interactions energy: -401.313 where: short stacking energy: -155.206 Base-Backbone interact. energy: 1.565 local terms energy: -168.265144 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -7.669 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: -131.400 (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: 286 Temperature: 1.300000 Total energy: -692.357301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.357301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.557301 (E_RNA) where: Base-Base interactions energy: -399.052 where: short stacking energy: -157.209 Base-Backbone interact. energy: 1.693 local terms energy: -167.198555 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -688.991126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.991126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.191126 (E_RNA) where: Base-Base interactions energy: -394.533 where: short stacking energy: -153.618 Base-Backbone interact. energy: 0.723 local terms energy: -167.381110 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -726.872923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.872923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.672923 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -164.620 Base-Backbone interact. energy: 2.064 local terms energy: -181.764493 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -724.486877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.486877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.286877 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -165.329 Base-Backbone interact. energy: 2.501 local terms energy: -177.359663 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -11.311 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -706.245437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.245437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.245437 (E_RNA) where: Base-Base interactions energy: -408.729 where: short stacking energy: -162.922 Base-Backbone interact. energy: 0.804 local terms energy: -172.320597 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -710.946445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.946445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.746445 (E_RNA) where: Base-Base interactions energy: -402.251 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.999 local terms energy: -174.496867 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: -133.200 (S_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: 287 Temperature: 1.100000 Total energy: -719.371429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.371429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.171429 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -158.616 Base-Backbone interact. energy: 1.661 local terms energy: -177.142370 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: -133.200 (S_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: 287 Temperature: 1.150000 Total energy: -715.878313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.878313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.678313 (E_RNA) where: Base-Base interactions energy: -414.602 where: short stacking energy: -166.703 Base-Backbone interact. energy: 2.036 local terms energy: -170.111470 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: -133.200 (S_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: 287 Temperature: 1.200000 Total energy: -711.176684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.176684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776684 (E_RNA) where: Base-Base interactions energy: -409.613 where: short stacking energy: -167.399 Base-Backbone interact. energy: 1.871 local terms energy: -172.033946 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -11.570 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -688.375953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.375953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.375953 (E_RNA) where: Base-Base interactions energy: -390.420 where: short stacking energy: -147.127 Base-Backbone interact. energy: 2.043 local terms energy: -173.998905 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -30.332 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: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -701.657154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.657154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.457154 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -153.398 Base-Backbone interact. energy: 1.987 local terms energy: -174.663659 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -691.986140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.986140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.186140 (E_RNA) where: Base-Base interactions energy: -401.163 where: short stacking energy: -159.322 Base-Backbone interact. energy: 1.430 local terms energy: -164.452556 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -10.648 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -730.335471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.335471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.935471 (E_RNA) where: Base-Base interactions energy: -421.050 where: short stacking energy: -168.726 Base-Backbone interact. energy: 0.991 local terms energy: -178.877127 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -729.724587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.724587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.524587 (E_RNA) where: Base-Base interactions energy: -412.910 where: short stacking energy: -166.288 Base-Backbone interact. energy: 1.918 local terms energy: -185.532769 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: -133.200 (S_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: 288 Temperature: 1.000000 Total energy: -717.326483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.326483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.126483 (E_RNA) where: Base-Base interactions energy: -408.081 where: short stacking energy: -163.044 Base-Backbone interact. energy: 1.787 local terms energy: -177.832967 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -702.943928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.943928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.143928 (E_RNA) where: Base-Base interactions energy: -402.535 where: short stacking energy: -159.203 Base-Backbone interact. energy: 2.116 local terms energy: -174.724545 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -718.612921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.612921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.212921 (E_RNA) where: Base-Base interactions energy: -410.363 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.808 local terms energy: -176.041409 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -709.028638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.028638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.228638 (E_RNA) where: Base-Base interactions energy: -404.849 where: short stacking energy: -154.357 Base-Backbone interact. energy: 1.788 local terms energy: -178.167762 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -711.961326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.961326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.761326 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -156.654 Base-Backbone interact. energy: 2.044 local terms energy: -175.852891 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -686.546075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.546075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746075 (E_RNA) where: Base-Base interactions energy: -394.296 where: short stacking energy: -142.909 Base-Backbone interact. energy: 1.894 local terms energy: -166.344019 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -11.790 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -704.917955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.917955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.517955 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -159.267 Base-Backbone interact. energy: 2.035 local terms energy: -175.363838 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -688.007586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.007586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.007586 (E_RNA) where: Base-Base interactions energy: -391.934 where: short stacking energy: -149.354 Base-Backbone interact. energy: 1.102 local terms energy: -171.175452 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -725.600898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.600898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.400898 (E_RNA) where: Base-Base interactions energy: -417.856 where: short stacking energy: -166.293 Base-Backbone interact. energy: 1.972 local terms energy: -176.516211 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -726.542476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.542476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.342476 (E_RNA) where: Base-Base interactions energy: -416.628 where: short stacking energy: -166.542 Base-Backbone interact. energy: 3.185 local terms energy: -179.899678 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: -133.200 (S_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: 289 Temperature: 1.000000 Total energy: -711.521842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.521842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.321842 (E_RNA) where: Base-Base interactions energy: -403.431 where: short stacking energy: -159.918 Base-Backbone interact. energy: 2.138 local terms energy: -177.028606 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: -133.200 (S_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: 289 Temperature: 1.050000 Total energy: -716.430206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.430206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.230206 (E_RNA) where: Base-Base interactions energy: -407.797 where: short stacking energy: -161.852 Base-Backbone interact. energy: 1.917 local terms energy: -177.350664 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -700.320210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.320210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.520210 (E_RNA) where: Base-Base interactions energy: -407.841 where: short stacking energy: -157.702 Base-Backbone interact. energy: 1.996 local terms energy: -166.675551 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: -127.800 (S_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: 289 Temperature: 1.150000 Total energy: -702.211493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.211493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411493 (E_RNA) where: Base-Base interactions energy: -400.035 where: short stacking energy: -150.365 Base-Backbone interact. energy: 1.554 local terms energy: -175.929944 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -704.763230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.763230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.563230 (E_RNA) where: Base-Base interactions energy: -404.951 where: short stacking energy: -158.923 Base-Backbone interact. energy: 2.211 local terms energy: -168.822721 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -702.146826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.146826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.346826 (E_RNA) where: Base-Base interactions energy: -403.982 where: short stacking energy: -154.509 Base-Backbone interact. energy: 0.360 local terms energy: -170.724698 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -694.685715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.685715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.685715 (E_RNA) where: Base-Base interactions energy: -397.799 where: short stacking energy: -157.115 Base-Backbone interact. energy: 1.668 local terms energy: -172.554378 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -10.921 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -45.608 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: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -690.400424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.400424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.600424 (E_RNA) where: Base-Base interactions energy: -396.717 where: short stacking energy: -149.089 Base-Backbone interact. energy: 1.629 local terms energy: -167.512380 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -721.910609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.910609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.710609 (E_RNA) where: Base-Base interactions energy: -409.226 where: short stacking energy: -165.661 Base-Backbone interact. energy: 2.066 local terms energy: -181.550185 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -729.363579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.363579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.163579 (E_RNA) where: Base-Base interactions energy: -413.868 where: short stacking energy: -166.534 Base-Backbone interact. energy: 1.382 local terms energy: -183.677292 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -718.390954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.390954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.190954 (E_RNA) where: Base-Base interactions energy: -409.985 where: short stacking energy: -161.434 Base-Backbone interact. energy: 2.946 local terms energy: -178.152241 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: -133.200 (S_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: 290 Temperature: 1.050000 Total energy: -700.555664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.555664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.355664 (E_RNA) where: Base-Base interactions energy: -392.005 where: short stacking energy: -156.437 Base-Backbone interact. energy: 2.068 local terms energy: -177.418702 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -11.273 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -698.948535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.948535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.348535 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -158.479 Base-Backbone interact. energy: 2.023 local terms energy: -174.853310 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -693.940875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.940875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.140875 (E_RNA) where: Base-Base interactions energy: -399.530 where: short stacking energy: -151.948 Base-Backbone interact. energy: 2.562 local terms energy: -169.172171 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -9.711 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -705.072484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.072484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.272484 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -156.622 Base-Backbone interact. energy: 1.137 local terms energy: -177.311163 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: -127.800 (S_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: 290 Temperature: 1.250000 Total energy: -696.839493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.839493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.039493 (E_RNA) where: Base-Base interactions energy: -395.016 where: short stacking energy: -153.016 Base-Backbone interact. energy: 1.149 local terms energy: -175.173262 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -693.866212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.866212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.866212 (E_RNA) where: Base-Base interactions energy: -400.819 where: short stacking energy: -154.322 Base-Backbone interact. energy: 2.124 local terms energy: -169.171237 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -683.549087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.549087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.749087 (E_RNA) where: Base-Base interactions energy: -390.776 where: short stacking energy: -144.858 Base-Backbone interact. energy: 1.536 local terms energy: -166.509673 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -726.797752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.797752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.597752 (E_RNA) where: Base-Base interactions energy: -415.406 where: short stacking energy: -165.789 Base-Backbone interact. energy: 2.045 local terms energy: -180.236550 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -725.837115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.837115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.437115 (E_RNA) where: Base-Base interactions energy: -418.709 where: short stacking energy: -163.900 Base-Backbone interact. energy: 1.828 local terms energy: -177.556032 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: -131.400 (S_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: 291 Temperature: 1.000000 Total energy: -726.855404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.855404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.655404 (E_RNA) where: Base-Base interactions energy: -420.192 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.392 local terms energy: -173.071634 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -700.802927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.802927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.002927 (E_RNA) where: Base-Base interactions energy: -402.926 where: short stacking energy: -156.675 Base-Backbone interact. energy: 1.862 local terms energy: -171.938561 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -714.536798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.536798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.136798 (E_RNA) where: Base-Base interactions energy: -409.531 where: short stacking energy: -163.538 Base-Backbone interact. energy: 0.218 local terms energy: -173.824339 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -698.078373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.078373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.278373 (E_RNA) where: Base-Base interactions energy: -397.105 where: short stacking energy: -153.351 Base-Backbone interact. energy: 1.857 local terms energy: -175.030236 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -700.971065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.971065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.771065 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -159.555 Base-Backbone interact. energy: 6.483 local terms energy: -172.138733 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -695.632650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.632650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.032650 (E_RNA) where: Base-Base interactions energy: -400.398 where: short stacking energy: -159.671 Base-Backbone interact. energy: 2.156 local terms energy: -167.789971 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: -129.600 (S_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: 291 Temperature: 1.300000 Total energy: -695.549389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.549389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.749389 (E_RNA) where: Base-Base interactions energy: -398.987 where: short stacking energy: -152.134 Base-Backbone interact. energy: 2.136 local terms energy: -170.898145 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -682.098030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.098030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.098030 (E_RNA) where: Base-Base interactions energy: -399.182 where: short stacking energy: -151.502 Base-Backbone interact. energy: 2.731 local terms energy: -159.646962 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -723.340594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.340594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.140594 (E_RNA) where: Base-Base interactions energy: -410.817 where: short stacking energy: -160.319 Base-Backbone interact. energy: 2.005 local terms energy: -181.328526 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -723.177247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.177247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.977247 (E_RNA) where: Base-Base interactions energy: -414.578 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.433 local terms energy: -174.966647 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -10.861 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -722.904673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.904673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.704673 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -164.345 Base-Backbone interact. energy: 2.081 local terms energy: -176.305736 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -700.603491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.603491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.803491 (E_RNA) where: Base-Base interactions energy: -405.249 where: short stacking energy: -152.868 Base-Backbone interact. energy: 2.022 local terms energy: -169.575922 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -707.302550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.302550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.502550 (E_RNA) where: Base-Base interactions energy: -404.095 where: short stacking energy: -158.429 Base-Backbone interact. energy: 0.792 local terms energy: -176.199516 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -713.014242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.014242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.814242 (E_RNA) where: Base-Base interactions energy: -409.154 where: short stacking energy: -162.969 Base-Backbone interact. energy: 2.061 local terms energy: -172.721505 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -11.311 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -684.581957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.581957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.981957 (E_RNA) where: Base-Base interactions energy: -395.452 where: short stacking energy: -145.516 Base-Backbone interact. energy: 2.134 local terms energy: -161.663318 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -698.494439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.494439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.694439 (E_RNA) where: Base-Base interactions energy: -406.663 where: short stacking energy: -156.901 Base-Backbone interact. energy: 0.730 local terms energy: -164.761057 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -698.037202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.037202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.837202 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -150.723 Base-Backbone interact. energy: 1.850 local terms energy: -177.124832 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: -133.200 (S_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: 292 Temperature: 1.350000 Total energy: -697.237481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.237481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.037481 (E_RNA) where: Base-Base interactions energy: -392.454 where: short stacking energy: -146.617 Base-Backbone interact. energy: 1.641 local terms energy: -173.224558 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -722.621524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.621524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.421524 (E_RNA) where: Base-Base interactions energy: -411.745 where: short stacking energy: -165.112 Base-Backbone interact. energy: 1.970 local terms energy: -179.646233 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -726.601642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.601642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.201642 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -165.056 Base-Backbone interact. energy: 2.029 local terms energy: -181.927027 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -720.152275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.152275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.952275 (E_RNA) where: Base-Base interactions energy: -411.528 where: short stacking energy: -163.238 Base-Backbone interact. energy: 1.801 local terms energy: -177.225455 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: -133.200 (S_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: -713.551193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.551193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.151193 (E_RNA) where: Base-Base interactions energy: -404.792 where: short stacking energy: -160.256 Base-Backbone interact. energy: 1.955 local terms energy: -179.314059 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -708.328307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.328307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.728307 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -161.686 Base-Backbone interact. energy: 2.135 local terms energy: -166.987590 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -9.900 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: -129.600 (S_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: 293 Temperature: 1.150000 Total energy: -693.074131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.074131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.474131 (E_RNA) where: Base-Base interactions energy: -395.274 where: short stacking energy: -154.382 Base-Backbone interact. energy: 2.359 local terms energy: -170.558831 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -709.049358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.049358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.649358 (E_RNA) where: Base-Base interactions energy: -407.697 where: short stacking energy: -156.446 Base-Backbone interact. energy: 1.975 local terms energy: -171.927586 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -684.887581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.887581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.087581 (E_RNA) where: Base-Base interactions energy: -394.414 where: short stacking energy: -154.920 Base-Backbone interact. energy: 2.049 local terms energy: -164.722266 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -690.728882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.728882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.728882 (E_RNA) where: Base-Base interactions energy: -399.193 where: short stacking energy: -150.684 Base-Backbone interact. energy: 0.666 local terms energy: -166.201555 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -11.397 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -39.334 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: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -697.538803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.538803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.938803 (E_RNA) where: Base-Base interactions energy: -402.872 where: short stacking energy: -156.350 Base-Backbone interact. energy: 2.612 local terms energy: -167.678805 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -9.271 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -726.328051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.328051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.128051 (E_RNA) where: Base-Base interactions energy: -413.385 where: short stacking energy: -164.710 Base-Backbone interact. energy: 2.083 local terms energy: -181.825297 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -721.590714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.590714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.390714 (E_RNA) where: Base-Base interactions energy: -408.845 where: short stacking energy: -161.469 Base-Backbone interact. energy: 2.041 local terms energy: -181.586554 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -715.582360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.582360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.982360 (E_RNA) where: Base-Base interactions energy: -405.867 where: short stacking energy: -163.454 Base-Backbone interact. energy: 1.190 local terms energy: -181.304955 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -720.148000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.148000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.948000 (E_RNA) where: Base-Base interactions energy: -414.653 where: short stacking energy: -163.504 Base-Backbone interact. energy: 2.110 local terms energy: -174.404686 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -11.189 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -719.913546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.913546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.713546 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -161.502 Base-Backbone interact. energy: 2.163 local terms energy: -179.248917 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -703.728414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.728414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.128414 (E_RNA) where: Base-Base interactions energy: -398.868 where: short stacking energy: -157.806 Base-Backbone interact. energy: 1.548 local terms energy: -176.809193 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -711.136638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.136638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.736638 (E_RNA) where: Base-Base interactions energy: -406.969 where: short stacking energy: -160.018 Base-Backbone interact. energy: 1.721 local terms energy: -174.488886 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -702.135949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.135949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.935949 (E_RNA) where: Base-Base interactions energy: -400.658 where: short stacking energy: -156.135 Base-Backbone interact. energy: 1.849 local terms energy: -170.127773 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -11.668 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: -133.200 (S_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: 294 Temperature: 1.300000 Total energy: -701.242571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.242571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.042571 (E_RNA) where: Base-Base interactions energy: -399.649 where: short stacking energy: -158.116 Base-Backbone interact. energy: 1.014 local terms energy: -169.407680 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -688.660888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.660888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.860888 (E_RNA) where: Base-Base interactions energy: -389.855 where: short stacking energy: -145.462 Base-Backbone interact. energy: 1.890 local terms energy: -172.895486 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -729.901984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.901984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.701984 (E_RNA) where: Base-Base interactions energy: -415.065 where: short stacking energy: -165.187 Base-Backbone interact. energy: 1.491 local terms energy: -183.127723 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -731.759175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.759175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.559175 (E_RNA) where: Base-Base interactions energy: -418.706 where: short stacking energy: -165.741 Base-Backbone interact. energy: 2.076 local terms energy: -181.928966 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -723.248907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.248907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.048907 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -165.318 Base-Backbone interact. energy: 2.035 local terms energy: -178.856421 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -707.558884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.558884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.758884 (E_RNA) where: Base-Base interactions energy: -410.199 where: short stacking energy: -159.349 Base-Backbone interact. energy: 1.746 local terms energy: -171.305542 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -717.536485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.536485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.136485 (E_RNA) where: Base-Base interactions energy: -405.381 where: short stacking energy: -163.030 Base-Backbone interact. energy: 1.882 local terms energy: -182.637283 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -709.549184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.549184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349184 (E_RNA) where: Base-Base interactions energy: -405.216 where: short stacking energy: -159.220 Base-Backbone interact. energy: 1.822 local terms energy: -172.955161 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -702.683629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.683629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.283629 (E_RNA) where: Base-Base interactions energy: -398.992 where: short stacking energy: -154.686 Base-Backbone interact. energy: 1.785 local terms energy: -174.076896 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -692.210926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.210926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.210926 (E_RNA) where: Base-Base interactions energy: -399.124 where: short stacking energy: -148.311 Base-Backbone interact. energy: 2.019 local terms energy: -169.105705 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -698.352617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.352617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.952617 (E_RNA) where: Base-Base interactions energy: -400.732 where: short stacking energy: -152.732 Base-Backbone interact. energy: 3.914 local terms energy: -170.133723 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -688.666792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.666792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.666792 (E_RNA) where: Base-Base interactions energy: -399.140 where: short stacking energy: -152.831 Base-Backbone interact. energy: 1.761 local terms energy: -165.287778 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -25.618 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: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -729.993695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.993695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.793695 (E_RNA) where: Base-Base interactions energy: -419.480 where: short stacking energy: -165.869 Base-Backbone interact. energy: 1.679 local terms energy: -178.991983 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -725.800709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.800709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.600709 (E_RNA) where: Base-Base interactions energy: -413.697 where: short stacking energy: -164.844 Base-Backbone interact. energy: 2.092 local terms energy: -180.995662 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -723.522297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.522297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.322297 (E_RNA) where: Base-Base interactions energy: -414.732 where: short stacking energy: -164.395 Base-Backbone interact. energy: 1.715 local terms energy: -177.305393 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -721.752424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.752424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.552424 (E_RNA) where: Base-Base interactions energy: -417.203 where: short stacking energy: -166.374 Base-Backbone interact. energy: 0.012 local terms energy: -171.361589 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -708.808073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.808073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.208073 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -161.277 Base-Backbone interact. energy: 1.893 local terms energy: -171.659831 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -709.914065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.914065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.314065 (E_RNA) where: Base-Base interactions energy: -407.082 where: short stacking energy: -161.083 Base-Backbone interact. energy: 1.692 local terms energy: -174.923083 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -698.664330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.664330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.864330 (E_RNA) where: Base-Base interactions energy: -398.446 where: short stacking energy: -160.744 Base-Backbone interact. energy: 2.128 local terms energy: -174.545697 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -695.104581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.104581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.104581 (E_RNA) where: Base-Base interactions energy: -398.536 where: short stacking energy: -157.659 Base-Backbone interact. energy: 2.014 local terms energy: -172.582496 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -691.884702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.884702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.484702 (E_RNA) where: Base-Base interactions energy: -399.636 where: short stacking energy: -154.571 Base-Backbone interact. energy: 1.833 local terms energy: -162.681494 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -10.927 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -684.250356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.250356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.450356 (E_RNA) where: Base-Base interactions energy: -385.715 where: short stacking energy: -147.716 Base-Backbone interact. energy: 1.322 local terms energy: -172.057581 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -726.591605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.591605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.391605 (E_RNA) where: Base-Base interactions energy: -417.185 where: short stacking energy: -165.871 Base-Backbone interact. energy: 0.933 local terms energy: -177.139602 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: -133.200 (S_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: 297 Temperature: 0.950000 Total energy: -722.758548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.758548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.558548 (E_RNA) where: Base-Base interactions energy: -411.636 where: short stacking energy: -164.077 Base-Backbone interact. energy: 2.450 local terms energy: -180.372349 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: -133.200 (S_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: 297 Temperature: 1.000000 Total energy: -722.219588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.219588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.019588 (E_RNA) where: Base-Base interactions energy: -413.562 where: short stacking energy: -164.283 Base-Backbone interact. energy: 0.932 local terms energy: -176.389691 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -11.552 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: -133.200 (S_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: 297 Temperature: 1.050000 Total energy: -719.388538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.388538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.188538 (E_RNA) where: Base-Base interactions energy: -407.210 where: short stacking energy: -164.986 Base-Backbone interact. energy: 1.381 local terms energy: -180.359022 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -705.722948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.722948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.922948 (E_RNA) where: Base-Base interactions energy: -405.210 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.492 local terms energy: -172.220246 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: -127.800 (S_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: 297 Temperature: 1.150000 Total energy: -700.551287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.551287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.551287 (E_RNA) where: Base-Base interactions energy: -399.439 where: short stacking energy: -152.433 Base-Backbone interact. energy: 1.001 local terms energy: -176.113503 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -31.329 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: 297 Temperature: 1.200000 Total energy: -704.849295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.849295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.649295 (E_RNA) where: Base-Base interactions energy: -403.225 where: short stacking energy: -156.860 Base-Backbone interact. energy: 1.393 local terms energy: -169.817302 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -695.638765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.638765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.838765 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -153.884 Base-Backbone interact. energy: 1.867 local terms energy: -172.698126 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -688.253484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.253484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.653484 (E_RNA) where: Base-Base interactions energy: -400.468 where: short stacking energy: -144.898 Base-Backbone interact. energy: 1.283 local terms energy: -159.468548 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -11.576 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -684.987432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.987432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.187432 (E_RNA) where: Base-Base interactions energy: -393.121 where: short stacking energy: -153.691 Base-Backbone interact. energy: 2.445 local terms energy: -166.511794 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -726.444761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.444761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.244761 (E_RNA) where: Base-Base interactions energy: -414.864 where: short stacking energy: -166.519 Base-Backbone interact. energy: 2.028 local terms energy: -180.408335 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -720.390277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.390277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.190277 (E_RNA) where: Base-Base interactions energy: -408.543 where: short stacking energy: -163.057 Base-Backbone interact. energy: 1.893 local terms energy: -180.539817 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: -133.200 (S_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: 298 Temperature: 1.000000 Total energy: -726.376142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.376142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.176142 (E_RNA) where: Base-Base interactions energy: -415.828 where: short stacking energy: -167.352 Base-Backbone interact. energy: 1.047 local terms energy: -178.396011 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: -133.200 (S_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: 298 Temperature: 1.050000 Total energy: -703.263933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.263933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.263933 (E_RNA) where: Base-Base interactions energy: -412.241 where: short stacking energy: -145.592 Base-Backbone interact. energy: 3.027 local terms energy: -168.050221 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -40.169 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: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -701.863591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.863591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.263591 (E_RNA) where: Base-Base interactions energy: -411.494 where: short stacking energy: -156.683 Base-Backbone interact. energy: 2.313 local terms energy: -163.082715 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -10.445 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -708.029010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.029010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.229010 (E_RNA) where: Base-Base interactions energy: -412.137 where: short stacking energy: -161.982 Base-Backbone interact. energy: 1.857 local terms energy: -169.949351 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -12.322 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -700.513365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.513365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.113365 (E_RNA) where: Base-Base interactions energy: -404.148 where: short stacking energy: -161.386 Base-Backbone interact. energy: 2.066 local terms energy: -167.032088 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -8.627 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -709.049069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.049069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.849069 (E_RNA) where: Base-Base interactions energy: -409.062 where: short stacking energy: -155.759 Base-Backbone interact. energy: 2.014 local terms energy: -168.801558 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: -133.200 (S_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: -684.591484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.591484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.591484 (E_RNA) where: Base-Base interactions energy: -395.726 where: short stacking energy: -143.702 Base-Backbone interact. energy: 1.958 local terms energy: -164.823563 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -38.824 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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -680.888885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.888885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.888885 (E_RNA) where: Base-Base interactions energy: -392.032 where: short stacking energy: -143.154 Base-Backbone interact. energy: 1.845 local terms energy: -164.701164 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -38.849 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: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -719.661199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.661199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.261199 (E_RNA) where: Base-Base interactions energy: -411.762 where: short stacking energy: -163.966 Base-Backbone interact. energy: 1.628 local terms energy: -178.127310 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -729.293868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.293868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.093868 (E_RNA) where: Base-Base interactions energy: -417.604 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.680 local terms energy: -177.809802 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -719.488754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.488754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288754 (E_RNA) where: Base-Base interactions energy: -414.755 where: short stacking energy: -165.048 Base-Backbone interact. energy: 2.035 local terms energy: -173.569079 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: -133.200 (S_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: 299 Temperature: 1.050000 Total energy: -716.952529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.952529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.352529 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -156.430 Base-Backbone interact. energy: 1.947 local terms energy: -172.290110 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -692.887043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.887043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.087043 (E_RNA) where: Base-Base interactions energy: -395.358 where: short stacking energy: -148.610 Base-Backbone interact. energy: 0.577 local terms energy: -170.306208 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: -127.800 (S_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: 299 Temperature: 1.150000 Total energy: -693.735938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.735938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.935938 (E_RNA) where: Base-Base interactions energy: -396.209 where: short stacking energy: -143.303 Base-Backbone interact. energy: 0.417 local terms energy: -170.144296 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -710.474138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.474138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.474138 (E_RNA) where: Base-Base interactions energy: -408.068 where: short stacking energy: -157.747 Base-Backbone interact. energy: 2.114 local terms energy: -178.520213 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -47.495 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: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -704.669653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.669653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.269653 (E_RNA) where: Base-Base interactions energy: -406.164 where: short stacking energy: -156.147 Base-Backbone interact. energy: 2.071 local terms energy: -169.176456 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: -131.400 (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: 299 Temperature: 1.300000 Total energy: -690.863078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.863078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.863078 (E_RNA) where: Base-Base interactions energy: -397.065 where: short stacking energy: -155.901 Base-Backbone interact. energy: 2.139 local terms energy: -169.937276 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -42.391 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: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -683.624475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.624475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.624475 (E_RNA) where: Base-Base interactions energy: -390.687 where: short stacking energy: -148.886 Base-Backbone interact. energy: 2.096 local terms energy: -169.032878 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -27.506 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: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -723.027628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.027628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.627628 (E_RNA) where: Base-Base interactions energy: -410.181 where: short stacking energy: -164.899 Base-Backbone interact. energy: 1.387 local terms energy: -182.834172 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -726.223870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.223870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.023870 (E_RNA) where: Base-Base interactions energy: -411.422 where: short stacking energy: -163.847 Base-Backbone interact. energy: 2.033 local terms energy: -183.635192 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: -133.200 (S_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: 300 Temperature: 1.000000 Total energy: -718.192945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.192945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.592945 (E_RNA) where: Base-Base interactions energy: -415.018 where: short stacking energy: -157.187 Base-Backbone interact. energy: 1.918 local terms energy: -175.492798 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -719.720947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.720947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.520947 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -163.497 Base-Backbone interact. energy: 1.951 local terms energy: -176.689246 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: -133.200 (S_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: 300 Temperature: 1.100000 Total energy: -703.807567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.807567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.807567 (E_RNA) where: Base-Base interactions energy: -407.439 where: short stacking energy: -159.870 Base-Backbone interact. energy: 1.719 local terms energy: -172.088031 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -700.368341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.368341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.568341 (E_RNA) where: Base-Base interactions energy: -401.012 where: short stacking energy: -159.893 Base-Backbone interact. energy: 1.196 local terms energy: -172.752338 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -710.624472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.624472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.224472 (E_RNA) where: Base-Base interactions energy: -408.339 where: short stacking energy: -158.190 Base-Backbone interact. energy: 2.145 local terms energy: -173.029638 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -703.101146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.101146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.501146 (E_RNA) where: Base-Base interactions energy: -403.897 where: short stacking energy: -161.208 Base-Backbone interact. energy: 1.744 local terms energy: -171.348123 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: -129.600 (S_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: 300 Temperature: 1.300000 Total energy: -693.124310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.124310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.524310 (E_RNA) where: Base-Base interactions energy: -393.665 where: short stacking energy: -149.142 Base-Backbone interact. energy: 1.994 local terms energy: -171.853208 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -694.823613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.823613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.623613 (E_RNA) where: Base-Base interactions energy: -394.338 where: short stacking energy: -150.418 Base-Backbone interact. energy: 1.869 local terms energy: -169.154715 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -726.622528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.622528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.422528 (E_RNA) where: Base-Base interactions energy: -413.518 where: short stacking energy: -163.929 Base-Backbone interact. energy: 2.024 local terms energy: -181.928209 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: -133.200 (S_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: 301 Temperature: 0.950000 Total energy: -715.929784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.929784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.329784 (E_RNA) where: Base-Base interactions energy: -415.641 where: short stacking energy: -162.572 Base-Backbone interact. energy: 1.678 local terms energy: -172.366833 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -721.048507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.048507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.848507 (E_RNA) where: Base-Base interactions energy: -407.202 where: short stacking energy: -160.668 Base-Backbone interact. energy: 1.539 local terms energy: -182.185560 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: -133.200 (S_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: 301 Temperature: 1.050000 Total energy: -715.068143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.068143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.868143 (E_RNA) where: Base-Base interactions energy: -406.892 where: short stacking energy: -156.888 Base-Backbone interact. energy: 1.858 local terms energy: -176.834026 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -712.178399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.178399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.978399 (E_RNA) where: Base-Base interactions energy: -401.047 where: short stacking energy: -156.896 Base-Backbone interact. energy: 1.434 local terms energy: -179.366173 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -718.707822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.707822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.507822 (E_RNA) where: Base-Base interactions energy: -409.941 where: short stacking energy: -165.866 Base-Backbone interact. energy: 1.945 local terms energy: -177.511821 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: -133.200 (S_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: -692.074571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.074571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.274571 (E_RNA) where: Base-Base interactions energy: -393.297 where: short stacking energy: -153.235 Base-Backbone interact. energy: 2.057 local terms energy: -173.033992 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -698.696203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.696203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.896203 (E_RNA) where: Base-Base interactions energy: -400.069 where: short stacking energy: -156.658 Base-Backbone interact. energy: 1.916 local terms energy: -172.744159 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -11.060 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -698.035076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.035076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.235076 (E_RNA) where: Base-Base interactions energy: -400.261 where: short stacking energy: -153.606 Base-Backbone interact. energy: 2.000 local terms energy: -171.974036 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -702.156953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.156953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.956953 (E_RNA) where: Base-Base interactions energy: -398.005 where: short stacking energy: -160.319 Base-Backbone interact. energy: 1.513 local terms energy: -172.464693 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -730.050929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.050929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.850929 (E_RNA) where: Base-Base interactions energy: -417.393 where: short stacking energy: -167.181 Base-Backbone interact. energy: 1.972 local terms energy: -181.429762 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: -133.200 (S_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: 302 Temperature: 0.950000 Total energy: -720.135122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.135122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.335122 (E_RNA) where: Base-Base interactions energy: -423.241 where: short stacking energy: -160.486 Base-Backbone interact. energy: 1.333 local terms energy: -170.426784 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -721.354626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.354626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154626 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -160.244 Base-Backbone interact. energy: 2.082 local terms energy: -179.585912 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -714.304631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.304631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.904631 (E_RNA) where: Base-Base interactions energy: -406.256 where: short stacking energy: -160.214 Base-Backbone interact. energy: 2.144 local terms energy: -178.793212 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -721.469990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.469990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.269990 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -166.504 Base-Backbone interact. energy: 1.323 local terms energy: -172.862590 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -10.896 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -713.859860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.859860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.459860 (E_RNA) where: Base-Base interactions energy: -412.689 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.057 local terms energy: -169.714031 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -700.050675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.050675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.650675 (E_RNA) where: Base-Base interactions energy: -402.936 where: short stacking energy: -153.182 Base-Backbone interact. energy: 1.987 local terms energy: -167.701793 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -11.351 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -710.798098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.798098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.398098 (E_RNA) where: Base-Base interactions energy: -403.791 where: short stacking energy: -159.045 Base-Backbone interact. energy: 3.205 local terms energy: -178.811856 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -697.106325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.106325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.906325 (E_RNA) where: Base-Base interactions energy: -398.207 where: short stacking energy: -151.732 Base-Backbone interact. energy: 0.211 local terms energy: -165.910232 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: -133.200 (S_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: -690.491821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.491821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.691821 (E_RNA) where: Base-Base interactions energy: -389.851 where: short stacking energy: -150.600 Base-Backbone interact. energy: 2.112 local terms energy: -174.953081 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -726.906735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.906735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.706735 (E_RNA) where: Base-Base interactions energy: -415.908 where: short stacking energy: -166.369 Base-Backbone interact. energy: 3.204 local terms energy: -181.002280 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -724.870210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.870210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.670210 (E_RNA) where: Base-Base interactions energy: -414.920 where: short stacking energy: -166.809 Base-Backbone interact. energy: 1.947 local terms energy: -178.696509 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: -133.200 (S_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: 303 Temperature: 1.000000 Total energy: -717.519680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.519680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.719680 (E_RNA) where: Base-Base interactions energy: -417.285 where: short stacking energy: -163.381 Base-Backbone interact. energy: 1.960 local terms energy: -174.394525 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -10.909 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -719.662935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.662935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.462935 (E_RNA) where: Base-Base interactions energy: -408.405 where: short stacking energy: -156.669 Base-Backbone interact. energy: 1.895 local terms energy: -179.952726 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -708.978523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.978523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.778523 (E_RNA) where: Base-Base interactions energy: -407.177 where: short stacking energy: -161.800 Base-Backbone interact. energy: 2.712 local terms energy: -171.313527 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -710.431149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.431149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.231149 (E_RNA) where: Base-Base interactions energy: -403.658 where: short stacking energy: -161.419 Base-Backbone interact. energy: 1.973 local terms energy: -175.546056 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -694.665559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.665559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.865559 (E_RNA) where: Base-Base interactions energy: -402.564 where: short stacking energy: -154.647 Base-Backbone interact. energy: 1.252 local terms energy: -165.553449 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -10.727 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: -127.800 (S_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: 303 Temperature: 1.250000 Total energy: -693.884227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.884227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.084227 (E_RNA) where: Base-Base interactions energy: -397.790 where: short stacking energy: -155.107 Base-Backbone interact. energy: 2.151 local terms energy: -170.445349 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -11.935 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -692.605619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.605619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.805619 (E_RNA) where: Base-Base interactions energy: -390.300 where: short stacking energy: -146.111 Base-Backbone interact. energy: 0.332 local terms energy: -174.837658 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: -127.800 (S_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: -705.619276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.619276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.419276 (E_RNA) where: Base-Base interactions energy: -405.508 where: short stacking energy: -162.863 Base-Backbone interact. energy: 1.934 local terms energy: -168.845927 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -729.505743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.505743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.305743 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -166.243 Base-Backbone interact. energy: 2.062 local terms energy: -179.069381 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -723.183865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.183865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.983865 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -163.642 Base-Backbone interact. energy: 2.121 local terms energy: -180.165294 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -715.354203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.354203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.154203 (E_RNA) where: Base-Base interactions energy: -405.434 where: short stacking energy: -160.306 Base-Backbone interact. energy: 1.778 local terms energy: -178.497965 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: -133.200 (S_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: 304 Temperature: 1.050000 Total energy: -716.319623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.319623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.519623 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -158.305 Base-Backbone interact. energy: 2.037 local terms energy: -179.172413 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -718.901854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.901854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.701854 (E_RNA) where: Base-Base interactions energy: -404.197 where: short stacking energy: -156.395 Base-Backbone interact. energy: 2.101 local terms energy: -183.605275 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: -133.200 (S_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: 304 Temperature: 1.150000 Total energy: -711.940246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.940246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.540246 (E_RNA) where: Base-Base interactions energy: -405.898 where: short stacking energy: -162.239 Base-Backbone interact. energy: 2.155 local terms energy: -176.797745 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -705.718092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.718092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.318092 (E_RNA) where: Base-Base interactions energy: -407.237 where: short stacking energy: -153.967 Base-Backbone interact. energy: 1.898 local terms energy: -168.979803 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -704.567580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.567580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.767580 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -152.881 Base-Backbone interact. energy: 1.422 local terms energy: -172.701301 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -694.167666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.167666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.567666 (E_RNA) where: Base-Base interactions energy: -394.695 where: short stacking energy: -154.604 Base-Backbone interact. energy: 1.900 local terms energy: -171.773443 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -690.307701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.307701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.507701 (E_RNA) where: Base-Base interactions energy: -396.803 where: short stacking energy: -158.022 Base-Backbone interact. energy: 0.165 local terms energy: -165.869624 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -727.811618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.811618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.611618 (E_RNA) where: Base-Base interactions energy: -416.278 where: short stacking energy: -164.846 Base-Backbone interact. energy: 1.391 local terms energy: -179.724575 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -728.536596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.536596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.336596 (E_RNA) where: Base-Base interactions energy: -416.116 where: short stacking energy: -161.964 Base-Backbone interact. energy: 0.803 local terms energy: -180.023410 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -716.160776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.160776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.160776 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -155.323 Base-Backbone interact. energy: 2.257 local terms energy: -168.196422 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -41.928 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: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -717.148281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.148281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.948281 (E_RNA) where: Base-Base interactions energy: -409.027 where: short stacking energy: -160.796 Base-Backbone interact. energy: 1.801 local terms energy: -176.722154 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: -133.200 (S_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: 305 Temperature: 1.100000 Total energy: -704.573134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.573134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.173134 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -161.601 Base-Backbone interact. energy: 2.035 local terms energy: -172.544228 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -703.822970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.822970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.022970 (E_RNA) where: Base-Base interactions energy: -401.249 where: short stacking energy: -153.929 Base-Backbone interact. energy: 0.264 local terms energy: -175.038767 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -702.240108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.240108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.840108 (E_RNA) where: Base-Base interactions energy: -407.433 where: short stacking energy: -161.203 Base-Backbone interact. energy: 3.843 local terms energy: -167.250396 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -690.654255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.654255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.654255 (E_RNA) where: Base-Base interactions energy: -398.199 where: short stacking energy: -153.964 Base-Backbone interact. energy: 2.038 local terms energy: -168.492831 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -40.616 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: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -696.946263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.946263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.746263 (E_RNA) where: Base-Base interactions energy: -396.467 where: short stacking energy: -144.479 Base-Backbone interact. energy: 1.257 local terms energy: -168.536481 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: -133.200 (S_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: -691.565804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.565804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.365804 (E_RNA) where: Base-Base interactions energy: -394.286 where: short stacking energy: -140.888 Base-Backbone interact. energy: 1.913 local terms energy: -165.991897 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -724.846371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.846371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.646371 (E_RNA) where: Base-Base interactions energy: -412.221 where: short stacking energy: -162.785 Base-Backbone interact. energy: 1.978 local terms energy: -181.403298 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -723.937519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.937519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.737519 (E_RNA) where: Base-Base interactions energy: -417.677 where: short stacking energy: -167.461 Base-Backbone interact. energy: 1.982 local terms energy: -175.042296 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: -133.200 (S_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: 306 Temperature: 1.000000 Total energy: -706.025529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.025529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.225529 (E_RNA) where: Base-Base interactions energy: -405.187 where: short stacking energy: -155.303 Base-Backbone interact. energy: 0.623 local terms energy: -173.661494 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -705.910925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.910925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.510925 (E_RNA) where: Base-Base interactions energy: -402.719 where: short stacking energy: -158.845 Base-Backbone interact. energy: 1.959 local terms energy: -173.751020 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -700.194253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.194253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.394253 (E_RNA) where: Base-Base interactions energy: -404.394 where: short stacking energy: -160.606 Base-Backbone interact. energy: 2.064 local terms energy: -170.064647 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -11.229 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: -127.800 (S_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: 306 Temperature: 1.150000 Total energy: -707.385135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.385135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.185135 (E_RNA) where: Base-Base interactions energy: -402.940 where: short stacking energy: -157.257 Base-Backbone interact. energy: 1.499 local terms energy: -172.744340 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -694.593739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.593739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.793739 (E_RNA) where: Base-Base interactions energy: -396.852 where: short stacking energy: -156.403 Base-Backbone interact. energy: 1.765 local terms energy: -171.706630 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -699.926031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.926031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.526031 (E_RNA) where: Base-Base interactions energy: -405.150 where: short stacking energy: -148.539 Base-Backbone interact. energy: 1.928 local terms energy: -165.304337 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -703.865136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.865136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.465136 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -154.677 Base-Backbone interact. energy: 1.530 local terms energy: -177.026378 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -698.738667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.738667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.538667 (E_RNA) where: Base-Base interactions energy: -403.811 where: short stacking energy: -153.021 Base-Backbone interact. energy: 1.873 local terms energy: -163.600994 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -725.703848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.703848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.503848 (E_RNA) where: Base-Base interactions energy: -411.849 where: short stacking energy: -162.953 Base-Backbone interact. energy: 1.902 local terms energy: -182.557503 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: -133.200 (S_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: 307 Temperature: 0.950000 Total energy: -725.201510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.201510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.001510 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.491 local terms energy: -170.532807 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -7.385 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: -133.200 (S_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: -704.815277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.815277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.015277 (E_RNA) where: Base-Base interactions energy: -412.832 where: short stacking energy: -159.751 Base-Backbone interact. energy: 2.106 local terms energy: -166.289636 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -10.452 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: -127.800 (S_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: -705.380025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.380025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.580025 (E_RNA) where: Base-Base interactions energy: -411.587 where: short stacking energy: -156.706 Base-Backbone interact. energy: 1.396 local terms energy: -167.388841 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -11.086 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -698.939360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.939360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.539360 (E_RNA) where: Base-Base interactions energy: -398.051 where: short stacking energy: -156.929 Base-Backbone interact. energy: 1.990 local terms energy: -171.478320 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -8.885 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -712.012195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.012195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.812195 (E_RNA) where: Base-Base interactions energy: -404.662 where: short stacking energy: -162.466 Base-Backbone interact. energy: 2.126 local terms energy: -176.276223 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -710.146223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.146223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.746223 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -158.575 Base-Backbone interact. energy: 2.137 local terms energy: -170.677049 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -697.576374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.576374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.976374 (E_RNA) where: Base-Base interactions energy: -403.725 where: short stacking energy: -160.146 Base-Backbone interact. energy: 1.727 local terms energy: -165.978125 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -10.269 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: -129.600 (S_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: 307 Temperature: 1.300000 Total energy: -691.868102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.868102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.068102 (E_RNA) where: Base-Base interactions energy: -391.940 where: short stacking energy: -147.073 Base-Backbone interact. energy: 2.142 local terms energy: -174.269704 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -694.001549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.001549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.801549 (E_RNA) where: Base-Base interactions energy: -393.218 where: short stacking energy: -140.840 Base-Backbone interact. energy: 0.800 local terms energy: -168.383053 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -11.604 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: -133.200 (S_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: 308 Temperature: 0.900000 Total energy: -723.481716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.481716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.281716 (E_RNA) where: Base-Base interactions energy: -416.111 where: short stacking energy: -165.911 Base-Backbone interact. energy: 1.955 local terms energy: -176.125422 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -720.650459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.650459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.450459 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -161.073 Base-Backbone interact. energy: 2.006 local terms energy: -180.502967 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -710.214259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.214259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.414259 (E_RNA) where: Base-Base interactions energy: -406.673 where: short stacking energy: -155.959 Base-Backbone interact. energy: 1.054 local terms energy: -176.796000 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: -127.800 (S_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: -706.724555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.724555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.924555 (E_RNA) where: Base-Base interactions energy: -406.365 where: short stacking energy: -163.016 Base-Backbone interact. energy: 0.773 local terms energy: -173.333411 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -699.461534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.461534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.461534 (E_RNA) where: Base-Base interactions energy: -407.729 where: short stacking energy: -152.312 Base-Backbone interact. energy: 0.579 local terms energy: -166.311516 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -716.364513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.364513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.964513 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -159.982 Base-Backbone interact. energy: 2.452 local terms energy: -180.977433 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -698.989901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.989901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.989901 (E_RNA) where: Base-Base interactions energy: -406.274 where: short stacking energy: -152.056 Base-Backbone interact. energy: 1.334 local terms energy: -168.049934 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -8.481 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -43.452 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: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -695.156096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.156096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.956096 (E_RNA) where: Base-Base interactions energy: -394.872 where: short stacking energy: -149.107 Base-Backbone interact. energy: 1.921 local terms energy: -169.005549 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -10.914 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -690.449119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.449119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.249119 (E_RNA) where: Base-Base interactions energy: -397.991 where: short stacking energy: -146.779 Base-Backbone interact. energy: 1.950 local terms energy: -161.207286 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -9.679 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: -133.200 (S_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: -698.200108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.200108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.800108 (E_RNA) where: Base-Base interactions energy: -396.488 where: short stacking energy: -154.002 Base-Backbone interact. energy: 2.119 local terms energy: -172.431151 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -10.937 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -723.913691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.913691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.513691 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -165.656 Base-Backbone interact. energy: 2.064 local terms energy: -182.606798 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -727.403677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.403677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.003677 (E_RNA) where: Base-Base interactions energy: -414.387 where: short stacking energy: -164.093 Base-Backbone interact. energy: 0.454 local terms energy: -182.070498 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: -131.400 (S_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: 309 Temperature: 1.000000 Total energy: -719.243189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.243189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.043189 (E_RNA) where: Base-Base interactions energy: -412.081 where: short stacking energy: -162.198 Base-Backbone interact. energy: 1.442 local terms energy: -175.404367 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -720.915596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.915596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.715596 (E_RNA) where: Base-Base interactions energy: -411.208 where: short stacking energy: -164.239 Base-Backbone interact. energy: 2.369 local terms energy: -178.876633 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: -133.200 (S_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: -705.587061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.587061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.587061 (E_RNA) where: Base-Base interactions energy: -409.446 where: short stacking energy: -154.423 Base-Backbone interact. energy: 1.727 local terms energy: -171.867661 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -29.024 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: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -697.919315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.919315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.119315 (E_RNA) where: Base-Base interactions energy: -399.114 where: short stacking energy: -152.598 Base-Backbone interact. energy: 1.408 local terms energy: -172.413052 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -707.983208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.983208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.583208 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -163.972 Base-Backbone interact. energy: 2.112 local terms energy: -170.879400 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -695.679786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.679786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.679786 (E_RNA) where: Base-Base interactions energy: -402.553 where: short stacking energy: -155.439 Base-Backbone interact. energy: 2.015 local terms energy: -169.141740 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -30.332 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: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -695.416277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.416277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.816277 (E_RNA) where: Base-Base interactions energy: -406.035 where: short stacking energy: -149.234 Base-Backbone interact. energy: 2.414 local terms energy: -162.196121 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -687.751586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.751586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.951586 (E_RNA) where: Base-Base interactions energy: -399.392 where: short stacking energy: -152.843 Base-Backbone interact. energy: 1.096 local terms energy: -161.655020 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -730.036711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.036711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.836711 (E_RNA) where: Base-Base interactions energy: -416.477 where: short stacking energy: -166.674 Base-Backbone interact. energy: 2.107 local terms energy: -182.466041 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: -133.200 (S_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: 310 Temperature: 0.950000 Total energy: -711.472465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.472465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.672465 (E_RNA) where: Base-Base interactions energy: -410.344 where: short stacking energy: -158.222 Base-Backbone interact. energy: 0.590 local terms energy: -173.918893 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -718.368497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.368497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.168497 (E_RNA) where: Base-Base interactions energy: -407.197 where: short stacking energy: -161.811 Base-Backbone interact. energy: 2.022 local terms energy: -179.993308 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: -133.200 (S_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: 310 Temperature: 1.050000 Total energy: -703.805211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.805211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.005211 (E_RNA) where: Base-Base interactions energy: -404.610 where: short stacking energy: -151.683 Base-Backbone interact. energy: 0.923 local terms energy: -172.317919 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -700.010760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.010760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.010760 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -157.083 Base-Backbone interact. energy: 2.193 local terms energy: -166.609719 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -40.359 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: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -705.992044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.992044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.792044 (E_RNA) where: Base-Base interactions energy: -401.726 where: short stacking energy: -155.407 Base-Backbone interact. energy: 1.841 local terms energy: -172.907223 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -10.555 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -695.206196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.206196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.806196 (E_RNA) where: Base-Base interactions energy: -394.299 where: short stacking energy: -152.678 Base-Backbone interact. energy: 0.293 local terms energy: -169.800472 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -10.120 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -695.462694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.462694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.462694 (E_RNA) where: Base-Base interactions energy: -400.023 where: short stacking energy: -161.111 Base-Backbone interact. energy: 0.657 local terms energy: -170.096415 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -25.802 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: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -694.824913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.824913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.624913 (E_RNA) where: Base-Base interactions energy: -398.445 where: short stacking energy: -151.979 Base-Backbone interact. energy: 2.837 local terms energy: -166.016812 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: -133.200 (S_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: 310 Temperature: 1.350000 Total energy: -691.125681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.125681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.125681 (E_RNA) where: Base-Base interactions energy: -399.097 where: short stacking energy: -153.409 Base-Backbone interact. energy: 2.164 local terms energy: -168.192171 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -27.589 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: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -731.317634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.317634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.117634 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -166.429 Base-Backbone interact. energy: 2.528 local terms energy: -175.884838 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: -133.200 (S_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: 311 Temperature: 0.950000 Total energy: -712.039729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.039729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.439729 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -154.658 Base-Backbone interact. energy: 3.642 local terms energy: -173.519894 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -706.799628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.799628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.999628 (E_RNA) where: Base-Base interactions energy: -409.504 where: short stacking energy: -159.020 Base-Backbone interact. energy: 1.557 local terms energy: -171.052826 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: -127.800 (S_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: 311 Temperature: 1.050000 Total energy: -697.911989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.911989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.911989 (E_RNA) where: Base-Base interactions energy: -403.220 where: short stacking energy: -152.199 Base-Backbone interact. energy: 0.986 local terms energy: -169.677522 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -42.068 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: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -717.435806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.435806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.235806 (E_RNA) where: Base-Base interactions energy: -409.894 where: short stacking energy: -163.773 Base-Backbone interact. energy: 2.524 local terms energy: -176.865371 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: -133.200 (S_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: -705.087036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.087036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.287036 (E_RNA) where: Base-Base interactions energy: -405.115 where: short stacking energy: -159.359 Base-Backbone interact. energy: 1.688 local terms energy: -173.859990 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -706.768858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.768858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.368858 (E_RNA) where: Base-Base interactions energy: -400.002 where: short stacking energy: -153.728 Base-Backbone interact. energy: 1.455 local terms energy: -176.821690 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -692.075623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.075623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.275623 (E_RNA) where: Base-Base interactions energy: -393.047 where: short stacking energy: -154.097 Base-Backbone interact. energy: 1.655 local terms energy: -172.883246 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -691.256667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.256667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656667 (E_RNA) where: Base-Base interactions energy: -395.586 where: short stacking energy: -159.195 Base-Backbone interact. energy: 2.974 local terms energy: -169.044303 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -687.224419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.224419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.424419 (E_RNA) where: Base-Base interactions energy: -396.232 where: short stacking energy: -152.119 Base-Backbone interact. energy: 3.218 local terms energy: -166.410758 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -723.096796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.096796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.896796 (E_RNA) where: Base-Base interactions energy: -408.565 where: short stacking energy: -162.755 Base-Backbone interact. energy: 2.146 local terms energy: -183.477200 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: -133.200 (S_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: 312 Temperature: 0.950000 Total energy: -718.184871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.184871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.584871 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -154.902 Base-Backbone interact. energy: 2.340 local terms energy: -176.902512 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: -129.600 (S_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: 312 Temperature: 1.000000 Total energy: -717.618595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.618595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.418595 (E_RNA) where: Base-Base interactions energy: -416.384 where: short stacking energy: -160.336 Base-Backbone interact. energy: 2.610 local terms energy: -170.644388 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -9.797 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -706.449998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.449998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.449998 (E_RNA) where: Base-Base interactions energy: -401.850 where: short stacking energy: -152.563 Base-Backbone interact. energy: 2.022 local terms energy: -180.622388 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -30.801 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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -718.549222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.549222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.349222 (E_RNA) where: Base-Base interactions energy: -409.114 where: short stacking energy: -158.892 Base-Backbone interact. energy: 1.727 local terms energy: -177.961566 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -12.186 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: -133.200 (S_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: 312 Temperature: 1.150000 Total energy: -710.027110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.027110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.827110 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -157.681 Base-Backbone interact. energy: 2.267 local terms energy: -170.981012 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -10.794 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -711.561086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.561086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.361086 (E_RNA) where: Base-Base interactions energy: -407.259 where: short stacking energy: -160.089 Base-Backbone interact. energy: 1.334 local terms energy: -172.436308 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -697.586715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.586715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.786715 (E_RNA) where: Base-Base interactions energy: -394.449 where: short stacking energy: -153.784 Base-Backbone interact. energy: 1.529 local terms energy: -176.867526 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -690.954740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.954740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.954740 (E_RNA) where: Base-Base interactions energy: -401.836 where: short stacking energy: -158.545 Base-Backbone interact. energy: 2.158 local terms energy: -165.276604 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -10.167 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -695.494518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.494518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.294518 (E_RNA) where: Base-Base interactions energy: -398.454 where: short stacking energy: -162.695 Base-Backbone interact. energy: 2.095 local terms energy: -165.935006 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -720.392318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.392318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.192318 (E_RNA) where: Base-Base interactions energy: -410.197 where: short stacking energy: -164.999 Base-Backbone interact. energy: 1.884 local terms energy: -178.879118 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: -133.200 (S_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: 313 Temperature: 0.950000 Total energy: -717.867992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.867992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.467992 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -162.060 Base-Backbone interact. energy: 2.174 local terms energy: -181.948239 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -710.174303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.174303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.574303 (E_RNA) where: Base-Base interactions energy: -407.332 where: short stacking energy: -161.037 Base-Backbone interact. energy: 1.245 local terms energy: -174.486692 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -713.044417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.044417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.844417 (E_RNA) where: Base-Base interactions energy: -407.468 where: short stacking energy: -153.163 Base-Backbone interact. energy: 1.767 local terms energy: -174.143760 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -11.153 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -698.166146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.166146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.166146 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -150.315 Base-Backbone interact. energy: 2.110 local terms energy: -173.787423 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -40.875 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: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -706.230307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.230307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.030307 (E_RNA) where: Base-Base interactions energy: -411.114 where: short stacking energy: -154.445 Base-Backbone interact. energy: 1.749 local terms energy: -172.665035 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -43.867 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: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -698.979679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.979679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.779679 (E_RNA) where: Base-Base interactions energy: -403.424 where: short stacking energy: -162.392 Base-Backbone interact. energy: 2.066 local terms energy: -164.421715 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: -133.200 (S_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: 313 Temperature: 1.250000 Total energy: -694.042554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.042554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.242554 (E_RNA) where: Base-Base interactions energy: -399.682 where: short stacking energy: -153.784 Base-Backbone interact. energy: 1.115 local terms energy: -167.674786 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -10.731 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -695.203713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.203713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.403713 (E_RNA) where: Base-Base interactions energy: -399.539 where: short stacking energy: -152.566 Base-Backbone interact. energy: 1.868 local terms energy: -169.732617 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -11.933 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -700.775746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.775746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.775746 (E_RNA) where: Base-Base interactions energy: -404.756 where: short stacking energy: -159.125 Base-Backbone interact. energy: 3.409 local terms energy: -173.428733 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -44.822 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: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -711.239422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.239422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.639422 (E_RNA) where: Base-Base interactions energy: -410.739 where: short stacking energy: -164.921 Base-Backbone interact. energy: 1.428 local terms energy: -172.327504 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -724.121897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.121897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.921897 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -166.547 Base-Backbone interact. energy: 2.085 local terms energy: -179.762652 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -714.106975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.106975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.906975 (E_RNA) where: Base-Base interactions energy: -407.128 where: short stacking energy: -162.129 Base-Backbone interact. energy: 1.885 local terms energy: -175.663953 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: -133.200 (S_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: 314 Temperature: 1.050000 Total energy: -716.872566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.872566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.672566 (E_RNA) where: Base-Base interactions energy: -404.910 where: short stacking energy: -157.346 Base-Backbone interact. energy: 1.984 local terms energy: -180.747118 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -714.031676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.031676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.831676 (E_RNA) where: Base-Base interactions energy: -409.667 where: short stacking energy: -163.492 Base-Backbone interact. energy: 1.710 local terms energy: -172.875084 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -711.342658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.342658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.142658 (E_RNA) where: Base-Base interactions energy: -410.157 where: short stacking energy: -159.810 Base-Backbone interact. energy: 4.167 local terms energy: -172.152482 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: -133.200 (S_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: 314 Temperature: 1.200000 Total energy: -705.827347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.827347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.627347 (E_RNA) where: Base-Base interactions energy: -405.331 where: short stacking energy: -159.135 Base-Backbone interact. energy: 2.423 local terms energy: -169.718907 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -7.977 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: -133.200 (S_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: -698.625953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.625953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.825953 (E_RNA) where: Base-Base interactions energy: -402.260 where: short stacking energy: -156.879 Base-Backbone interact. energy: 1.167 local terms energy: -169.733170 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -10.779 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -703.409931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.409931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.609931 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -157.237 Base-Backbone interact. energy: 1.561 local terms energy: -177.833142 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -705.548940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.548940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.348940 (E_RNA) where: Base-Base interactions energy: -396.456 where: short stacking energy: -154.303 Base-Backbone interact. energy: 1.889 local terms energy: -177.781217 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: -133.200 (S_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: 315 Temperature: 0.900000 Total energy: -711.113439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.113439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.313439 (E_RNA) where: Base-Base interactions energy: -406.183 where: short stacking energy: -160.578 Base-Backbone interact. energy: 2.115 local terms energy: -179.245762 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: -127.800 (S_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: 315 Temperature: 0.950000 Total energy: -716.351050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.351050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.951050 (E_RNA) where: Base-Base interactions energy: -411.848 where: short stacking energy: -162.827 Base-Backbone interact. energy: 2.131 local terms energy: -175.233544 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -726.812852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.812852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.012852 (E_RNA) where: Base-Base interactions energy: -424.391 where: short stacking energy: -157.609 Base-Backbone interact. energy: 2.106 local terms energy: -176.728237 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -11.027 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: -127.800 (S_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: -718.497325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.497325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.297325 (E_RNA) where: Base-Base interactions energy: -409.253 where: short stacking energy: -162.316 Base-Backbone interact. energy: 2.063 local terms energy: -178.107167 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: -133.200 (S_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: 315 Temperature: 1.100000 Total energy: -720.578220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.578220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.378220 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -165.249 Base-Backbone interact. energy: 1.941 local terms energy: -179.258103 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -712.010685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.010685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.810685 (E_RNA) where: Base-Base interactions energy: -404.385 where: short stacking energy: -159.445 Base-Backbone interact. energy: 2.138 local terms energy: -176.564228 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -701.861060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.861060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.061060 (E_RNA) where: Base-Base interactions energy: -399.578 where: short stacking energy: -155.563 Base-Backbone interact. energy: 3.095 local terms energy: -177.577675 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: -127.800 (S_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: 315 Temperature: 1.250000 Total energy: -702.323691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.323691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.523691 (E_RNA) where: Base-Base interactions energy: -403.862 where: short stacking energy: -157.142 Base-Backbone interact. energy: 0.603 local terms energy: -171.264427 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -699.751247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.751247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.551247 (E_RNA) where: Base-Base interactions energy: -395.260 where: short stacking energy: -148.550 Base-Backbone interact. energy: 1.923 local terms energy: -173.214541 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -712.398897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.398897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.198897 (E_RNA) where: Base-Base interactions energy: -405.029 where: short stacking energy: -159.642 Base-Backbone interact. energy: 2.093 local terms energy: -176.262566 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: -133.200 (S_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: 316 Temperature: 0.900000 Total energy: -720.235913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.235913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.035913 (E_RNA) where: Base-Base interactions energy: -408.557 where: short stacking energy: -164.576 Base-Backbone interact. energy: 1.878 local terms energy: -180.356688 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: -133.200 (S_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: 316 Temperature: 0.950000 Total energy: -709.043648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.043648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.843648 (E_RNA) where: Base-Base interactions energy: -402.902 where: short stacking energy: -161.812 Base-Backbone interact. energy: 2.137 local terms energy: -175.079176 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: -133.200 (S_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: -715.367736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.367736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.167736 (E_RNA) where: Base-Base interactions energy: -404.933 where: short stacking energy: -160.335 Base-Backbone interact. energy: 1.983 local terms energy: -179.218173 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: -133.200 (S_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: 316 Temperature: 1.050000 Total energy: -724.716772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.716772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.916772 (E_RNA) where: Base-Base interactions energy: -423.066 where: short stacking energy: -157.810 Base-Backbone interact. energy: 2.099 local terms energy: -175.950702 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -717.802644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.802644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.602644 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -163.514 Base-Backbone interact. energy: 3.066 local terms energy: -176.669494 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: -133.200 (S_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: 316 Temperature: 1.150000 Total energy: -718.745222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.745222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.545222 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -157.634 Base-Backbone interact. energy: 1.754 local terms energy: -179.597246 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: -133.200 (S_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: 316 Temperature: 1.200000 Total energy: -707.073032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.073032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.873032 (E_RNA) where: Base-Base interactions energy: -406.053 where: short stacking energy: -162.633 Base-Backbone interact. energy: 2.079 local terms energy: -169.899194 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: -133.200 (S_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: -697.892901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.892901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.092901 (E_RNA) where: Base-Base interactions energy: -404.376 where: short stacking energy: -150.476 Base-Backbone interact. energy: 2.927 local terms energy: -168.643775 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -689.606524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.606524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.206524 (E_RNA) where: Base-Base interactions energy: -387.709 where: short stacking energy: -146.721 Base-Backbone interact. energy: 2.340 local terms energy: -172.837528 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: -131.400 (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: 316 Temperature: 1.350000 Total energy: -694.937140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.937140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.537140 (E_RNA) where: Base-Base interactions energy: -398.643 where: short stacking energy: -155.139 Base-Backbone interact. energy: 2.052 local terms energy: -166.946387 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -11.527 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -721.053422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.053422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.653422 (E_RNA) where: Base-Base interactions energy: -413.224 where: short stacking energy: -162.798 Base-Backbone interact. energy: 0.907 local terms energy: -177.336107 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -724.932765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.932765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.732765 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -165.891 Base-Backbone interact. energy: 1.933 local terms energy: -178.362352 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: -133.200 (S_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: 317 Temperature: 1.000000 Total energy: -705.519495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.519495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.719495 (E_RNA) where: Base-Base interactions energy: -405.492 where: short stacking energy: -148.167 Base-Backbone interact. energy: 1.906 local terms energy: -174.134119 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -714.809625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.809625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.609625 (E_RNA) where: Base-Base interactions energy: -411.216 where: short stacking energy: -165.192 Base-Backbone interact. energy: 1.090 local terms energy: -171.484382 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -10.719 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: -133.200 (S_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: 317 Temperature: 1.100000 Total energy: -722.424114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.424114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.624114 (E_RNA) where: Base-Base interactions energy: -418.312 where: short stacking energy: -162.124 Base-Backbone interact. energy: 0.934 local terms energy: -177.246467 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -705.492248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.492248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.292248 (E_RNA) where: Base-Base interactions energy: -408.912 where: short stacking energy: -157.285 Base-Backbone interact. energy: 2.094 local terms energy: -165.473854 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -694.041791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.041791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.641791 (E_RNA) where: Base-Base interactions energy: -395.970 where: short stacking energy: -149.104 Base-Backbone interact. energy: 1.613 local terms energy: -168.284353 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -705.113820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.113820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.913820 (E_RNA) where: Base-Base interactions energy: -397.593 where: short stacking energy: -147.712 Base-Backbone interact. energy: 2.019 local terms energy: -176.339814 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -692.944416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.944416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.944416 (E_RNA) where: Base-Base interactions energy: -400.149 where: short stacking energy: -151.112 Base-Backbone interact. energy: 0.932 local terms energy: -167.727241 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -689.376768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.376768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.376768 (E_RNA) where: Base-Base interactions energy: -402.619 where: short stacking energy: -154.352 Base-Backbone interact. energy: 1.954 local terms energy: -162.711666 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -724.688306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.688306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.288306 (E_RNA) where: Base-Base interactions energy: -416.329 where: short stacking energy: -164.493 Base-Backbone interact. energy: 1.674 local terms energy: -178.632999 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -722.586376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.586376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186376 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -161.233 Base-Backbone interact. energy: 0.577 local terms energy: -180.611215 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -719.921566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.921566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.521566 (E_RNA) where: Base-Base interactions energy: -411.294 where: short stacking energy: -160.994 Base-Backbone interact. energy: 2.039 local terms energy: -179.266288 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -706.704242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.704242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.904242 (E_RNA) where: Base-Base interactions energy: -411.331 where: short stacking energy: -156.572 Base-Backbone interact. energy: 1.752 local terms energy: -169.325658 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -10.171 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -716.474978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.474978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.674978 (E_RNA) where: Base-Base interactions energy: -422.079 where: short stacking energy: -165.157 Base-Backbone interact. energy: 2.414 local terms energy: -169.009704 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: -127.800 (S_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: 318 Temperature: 1.150000 Total energy: -707.999127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.999127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.799127 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -156.632 Base-Backbone interact. energy: 2.010 local terms energy: -170.544987 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -698.112445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.112445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112445 (E_RNA) where: Base-Base interactions energy: -404.529 where: short stacking energy: -151.710 Base-Backbone interact. energy: 2.082 local terms energy: -169.665437 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -29.378 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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -697.785515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.785515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.585515 (E_RNA) where: Base-Base interactions energy: -397.266 where: short stacking energy: -152.999 Base-Backbone interact. energy: 3.985 local terms energy: -171.304668 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: -133.200 (S_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: -701.269987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.269987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.069987 (E_RNA) where: Base-Base interactions energy: -398.788 where: short stacking energy: -156.581 Base-Backbone interact. energy: 1.743 local terms energy: -171.025493 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -688.330923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.330923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.130923 (E_RNA) where: Base-Base interactions energy: -389.285 where: short stacking energy: -147.291 Base-Backbone interact. energy: 0.095 local terms energy: -165.940760 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: -133.200 (S_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: 319 Temperature: 0.900000 Total energy: -727.721325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.721325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.521325 (E_RNA) where: Base-Base interactions energy: -413.272 where: short stacking energy: -164.836 Base-Backbone interact. energy: 2.148 local terms energy: -183.396505 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: -133.200 (S_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: 319 Temperature: 0.950000 Total energy: -719.304762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.304762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.104762 (E_RNA) where: Base-Base interactions energy: -409.305 where: short stacking energy: -163.496 Base-Backbone interact. energy: 2.121 local terms energy: -178.921009 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -714.346678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.346678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.146678 (E_RNA) where: Base-Base interactions energy: -404.400 where: short stacking energy: -162.628 Base-Backbone interact. energy: 1.936 local terms energy: -178.682687 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -11.610 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -714.615374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.615374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.815374 (E_RNA) where: Base-Base interactions energy: -413.463 where: short stacking energy: -158.331 Base-Backbone interact. energy: -1.095 local terms energy: -172.257606 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -8.464 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -714.999141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.999141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.799141 (E_RNA) where: Base-Base interactions energy: -410.310 where: short stacking energy: -163.460 Base-Backbone interact. energy: 3.094 local terms energy: -174.582561 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -10.576 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: -133.200 (S_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: 319 Temperature: 1.150000 Total energy: -699.248310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.248310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.248310 (E_RNA) where: Base-Base interactions energy: -402.411 where: short stacking energy: -158.517 Base-Backbone interact. energy: 2.237 local terms energy: -173.074208 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -30.568 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: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -703.633715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.633715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.233715 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -162.336 Base-Backbone interact. energy: 0.845 local terms energy: -166.074100 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -8.424 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -694.484149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.484149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.484149 (E_RNA) where: Base-Base interactions energy: -402.216 where: short stacking energy: -161.648 Base-Backbone interact. energy: 2.069 local terms energy: -168.337380 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -39.723 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: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -689.736842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.736842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.936842 (E_RNA) where: Base-Base interactions energy: -391.707 where: short stacking energy: -155.756 Base-Backbone interact. energy: 0.963 local terms energy: -171.192367 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -690.507559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.507559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.107559 (E_RNA) where: Base-Base interactions energy: -390.420 where: short stacking energy: -147.236 Base-Backbone interact. energy: 1.964 local terms energy: -170.650958 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -722.446660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.446660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.246660 (E_RNA) where: Base-Base interactions energy: -408.675 where: short stacking energy: -162.217 Base-Backbone interact. energy: 2.270 local terms energy: -182.841472 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: -133.200 (S_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: 320 Temperature: 0.950000 Total energy: -722.150380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.150380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.950380 (E_RNA) where: Base-Base interactions energy: -412.135 where: short stacking energy: -163.339 Base-Backbone interact. energy: 1.403 local terms energy: -178.219158 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -720.835149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.835149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.635149 (E_RNA) where: Base-Base interactions energy: -411.553 where: short stacking energy: -159.243 Base-Backbone interact. energy: 2.010 local terms energy: -178.092247 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -714.119767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.119767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.919767 (E_RNA) where: Base-Base interactions energy: -408.207 where: short stacking energy: -159.155 Base-Backbone interact. energy: 1.960 local terms energy: -174.673420 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -8.920 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: -133.200 (S_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: 320 Temperature: 1.100000 Total energy: -705.402168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.402168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.402168 (E_RNA) where: Base-Base interactions energy: -401.037 where: short stacking energy: -158.805 Base-Backbone interact. energy: 0.811 local terms energy: -179.176920 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -11.730 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -30.062 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: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -705.232013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.232013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.032013 (E_RNA) where: Base-Base interactions energy: -402.995 where: short stacking energy: -156.818 Base-Backbone interact. energy: 4.140 local terms energy: -173.177733 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -702.530651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.530651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.530651 (E_RNA) where: Base-Base interactions energy: -399.513 where: short stacking energy: -150.346 Base-Backbone interact. energy: 2.201 local terms energy: -179.218871 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -31.055 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: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -702.827841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.827841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.627841 (E_RNA) where: Base-Base interactions energy: -402.304 where: short stacking energy: -154.902 Base-Backbone interact. energy: 2.891 local terms energy: -170.214625 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -9.840 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -699.665489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.665489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.665489 (E_RNA) where: Base-Base interactions energy: -402.942 where: short stacking energy: -157.879 Base-Backbone interact. energy: 1.962 local terms energy: -172.684614 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -689.065214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.065214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.065214 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -154.791 Base-Backbone interact. energy: 1.008 local terms energy: -170.387327 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -10.827 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -28.854 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: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -723.140923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.140923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.940923 (E_RNA) where: Base-Base interactions energy: -413.275 where: short stacking energy: -164.820 Base-Backbone interact. energy: 2.158 local terms energy: -178.824236 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -726.401621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.401621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.201621 (E_RNA) where: Base-Base interactions energy: -416.149 where: short stacking energy: -165.191 Base-Backbone interact. energy: 1.086 local terms energy: -178.139008 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -11.676 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: -133.200 (S_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: 321 Temperature: 1.000000 Total energy: -724.850239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.850239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.650239 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -167.268 Base-Backbone interact. energy: 1.750 local terms energy: -177.978228 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -713.299140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.299140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.899140 (E_RNA) where: Base-Base interactions energy: -409.109 where: short stacking energy: -162.640 Base-Backbone interact. energy: 2.076 local terms energy: -174.866233 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -704.768585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.768585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.168585 (E_RNA) where: Base-Base interactions energy: -400.299 where: short stacking energy: -162.124 Base-Backbone interact. energy: 2.029 local terms energy: -176.898751 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -705.222480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.222480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.422480 (E_RNA) where: Base-Base interactions energy: -410.950 where: short stacking energy: -158.884 Base-Backbone interact. energy: 1.906 local terms energy: -168.378519 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -704.049008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.049008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.649008 (E_RNA) where: Base-Base interactions energy: -402.331 where: short stacking energy: -161.805 Base-Backbone interact. energy: 1.993 local terms energy: -172.310299 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -698.151455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.151455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.951455 (E_RNA) where: Base-Base interactions energy: -403.126 where: short stacking energy: -156.120 Base-Backbone interact. energy: 1.377 local terms energy: -163.202797 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -10.464 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: -133.200 (S_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: 321 Temperature: 1.300000 Total energy: -707.827498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.827498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.827498 (E_RNA) where: Base-Base interactions energy: -407.969 where: short stacking energy: -159.428 Base-Backbone interact. energy: 2.231 local terms energy: -176.089633 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -29.662 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: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -695.791176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.791176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.991176 (E_RNA) where: Base-Base interactions energy: -398.697 where: short stacking energy: -147.043 Base-Backbone interact. energy: 4.598 local terms energy: -173.891858 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -728.203023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.203023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.003023 (E_RNA) where: Base-Base interactions energy: -417.460 where: short stacking energy: -167.369 Base-Backbone interact. energy: 2.265 local terms energy: -179.807976 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: -133.200 (S_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: 322 Temperature: 0.950000 Total energy: -724.185187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.185187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.985187 (E_RNA) where: Base-Base interactions energy: -416.028 where: short stacking energy: -165.410 Base-Backbone interact. energy: 1.948 local terms energy: -176.905755 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -719.210314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.210314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.010314 (E_RNA) where: Base-Base interactions energy: -410.191 where: short stacking energy: -163.524 Base-Backbone interact. energy: 0.230 local terms energy: -176.048930 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: -133.200 (S_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: 322 Temperature: 1.050000 Total energy: -720.929678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.929678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.729678 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.323 local terms energy: -174.334564 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: -133.200 (S_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: 322 Temperature: 1.100000 Total energy: -702.126897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.126897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.326897 (E_RNA) where: Base-Base interactions energy: -401.484 where: short stacking energy: -151.314 Base-Backbone interact. energy: 1.373 local terms energy: -174.215759 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: -127.800 (S_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: 322 Temperature: 1.150000 Total energy: -702.771211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.771211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.371211 (E_RNA) where: Base-Base interactions energy: -400.212 where: short stacking energy: -159.249 Base-Backbone interact. energy: 2.152 local terms energy: -173.311599 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -690.031064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.031064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.231064 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -152.948 Base-Backbone interact. energy: 1.912 local terms energy: -170.239815 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -701.967551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.967551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.767551 (E_RNA) where: Base-Base interactions energy: -395.644 where: short stacking energy: -154.634 Base-Backbone interact. energy: 2.106 local terms energy: -175.230359 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: -133.200 (S_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: 322 Temperature: 1.300000 Total energy: -680.714977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.714977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.514977 (E_RNA) where: Base-Base interactions energy: -390.438 where: short stacking energy: -151.345 Base-Backbone interact. energy: 2.198 local terms energy: -168.274738 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -693.717536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.717536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.517536 (E_RNA) where: Base-Base interactions energy: -391.769 where: short stacking energy: -149.856 Base-Backbone interact. energy: 1.284 local terms energy: -170.032557 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -726.239318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.239318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.039318 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -166.299 Base-Backbone interact. energy: 2.016 local terms energy: -180.064096 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: -133.200 (S_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: 323 Temperature: 0.950000 Total energy: -719.980050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.980050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.780050 (E_RNA) where: Base-Base interactions energy: -408.996 where: short stacking energy: -163.354 Base-Backbone interact. energy: 2.223 local terms energy: -180.006708 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -721.639998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.639998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.439998 (E_RNA) where: Base-Base interactions energy: -411.316 where: short stacking energy: -162.619 Base-Backbone interact. energy: 1.201 local terms energy: -178.325394 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: -133.200 (S_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: 323 Temperature: 1.050000 Total energy: -728.492680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.492680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.292680 (E_RNA) where: Base-Base interactions energy: -417.318 where: short stacking energy: -166.715 Base-Backbone interact. energy: 2.054 local terms energy: -180.028683 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: -133.200 (S_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: 323 Temperature: 1.100000 Total energy: -698.182625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.182625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.382625 (E_RNA) where: Base-Base interactions energy: -400.175 where: short stacking energy: -160.181 Base-Backbone interact. energy: 2.127 local terms energy: -172.334332 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: -127.800 (S_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: 323 Temperature: 1.150000 Total energy: -703.398775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.398775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.598775 (E_RNA) where: Base-Base interactions energy: -403.732 where: short stacking energy: -153.947 Base-Backbone interact. energy: 1.184 local terms energy: -173.050551 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -696.986101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.986101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.986101 (E_RNA) where: Base-Base interactions energy: -399.095 where: short stacking energy: -149.225 Base-Backbone interact. energy: 0.602 local terms energy: -172.493488 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -690.556798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.556798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.756798 (E_RNA) where: Base-Base interactions energy: -397.719 where: short stacking energy: -156.434 Base-Backbone interact. energy: 2.029 local terms energy: -167.067244 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -8.385 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -692.598734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.598734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.798734 (E_RNA) where: Base-Base interactions energy: -399.129 where: short stacking energy: -156.817 Base-Backbone interact. energy: 2.052 local terms energy: -167.721347 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -6.421 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: -127.800 (S_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: 323 Temperature: 1.350000 Total energy: -699.690573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.690573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.290573 (E_RNA) where: Base-Base interactions energy: -397.951 where: short stacking energy: -156.025 Base-Backbone interact. energy: 1.888 local terms energy: -172.227801 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -12.003 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -720.769281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.769281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.569281 (E_RNA) where: Base-Base interactions energy: -410.602 where: short stacking energy: -164.282 Base-Backbone interact. energy: 1.883 local terms energy: -178.849967 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -720.328120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.328120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.528120 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -158.128 Base-Backbone interact. energy: 3.817 local terms energy: -176.609594 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -720.986905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.986905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.786905 (E_RNA) where: Base-Base interactions energy: -412.584 where: short stacking energy: -164.972 Base-Backbone interact. energy: 1.842 local terms energy: -177.045342 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -714.859831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.859831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.659831 (E_RNA) where: Base-Base interactions energy: -406.864 where: short stacking energy: -157.491 Base-Backbone interact. energy: 0.035 local terms energy: -174.830596 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: -133.200 (S_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: 324 Temperature: 1.100000 Total energy: -698.305361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.305361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.305361 (E_RNA) where: Base-Base interactions energy: -399.830 where: short stacking energy: -156.553 Base-Backbone interact. energy: 0.236 local terms energy: -172.712226 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -28.135 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: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -694.491317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.491317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.691317 (E_RNA) where: Base-Base interactions energy: -396.663 where: short stacking energy: -150.979 Base-Backbone interact. energy: 2.642 local terms energy: -172.670036 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -701.868842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.868842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.868842 (E_RNA) where: Base-Base interactions energy: -400.513 where: short stacking energy: -157.399 Base-Backbone interact. energy: 1.406 local terms energy: -176.761844 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -28.873 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: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -697.145147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.145147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.545147 (E_RNA) where: Base-Base interactions energy: -401.929 where: short stacking energy: -154.416 Base-Backbone interact. energy: 4.529 local terms energy: -170.144573 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: -129.600 (S_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: 324 Temperature: 1.300000 Total energy: -695.541266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.541266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.741266 (E_RNA) where: Base-Base interactions energy: -399.884 where: short stacking energy: -154.079 Base-Backbone interact. energy: 1.288 local terms energy: -169.145470 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -4.859 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: -127.800 (S_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: 324 Temperature: 1.350000 Total energy: -693.455353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.455353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.055353 (E_RNA) where: Base-Base interactions energy: -399.833 where: short stacking energy: -153.299 Base-Backbone interact. energy: 2.163 local terms energy: -164.385165 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -9.607 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -725.464334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.464334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.064334 (E_RNA) where: Base-Base interactions energy: -416.112 where: short stacking energy: -166.379 Base-Backbone interact. energy: 1.883 local terms energy: -179.835313 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -721.360772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.360772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.160772 (E_RNA) where: Base-Base interactions energy: -411.762 where: short stacking energy: -162.492 Base-Backbone interact. energy: 1.622 local terms energy: -178.021359 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: -133.200 (S_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: 325 Temperature: 1.000000 Total energy: -724.703055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.703055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.903055 (E_RNA) where: Base-Base interactions energy: -417.913 where: short stacking energy: -162.855 Base-Backbone interact. energy: 2.115 local terms energy: -181.104282 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: -127.800 (S_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: 325 Temperature: 1.050000 Total energy: -705.716997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.716997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.116997 (E_RNA) where: Base-Base interactions energy: -401.772 where: short stacking energy: -161.416 Base-Backbone interact. energy: 2.036 local terms energy: -176.380846 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -703.291609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.291609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.691609 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -163.825 Base-Backbone interact. energy: 2.061 local terms energy: -166.727123 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: -129.600 (S_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: 325 Temperature: 1.150000 Total energy: -700.180562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.180562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.180562 (E_RNA) where: Base-Base interactions energy: -403.636 where: short stacking energy: -155.967 Base-Backbone interact. energy: 1.023 local terms energy: -171.567135 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -28.785 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: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -704.256929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.256929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.456929 (E_RNA) where: Base-Base interactions energy: -404.731 where: short stacking energy: -152.578 Base-Backbone interact. energy: 1.570 local terms energy: -173.296212 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: -127.800 (S_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: 325 Temperature: 1.250000 Total energy: -697.202986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.202986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.002986 (E_RNA) where: Base-Base interactions energy: -398.877 where: short stacking energy: -150.928 Base-Backbone interact. energy: 2.467 local terms energy: -167.592567 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -694.259753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.259753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.259753 (E_RNA) where: Base-Base interactions energy: -401.394 where: short stacking energy: -149.340 Base-Backbone interact. energy: 2.791 local terms energy: -169.656789 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -28.175 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: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -691.285835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.285835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.285835 (E_RNA) where: Base-Base interactions energy: -396.563 where: short stacking energy: -151.319 Base-Backbone interact. energy: 1.984 local terms energy: -170.706066 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -719.126976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.126976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.926976 (E_RNA) where: Base-Base interactions energy: -409.136 where: short stacking energy: -163.762 Base-Backbone interact. energy: 1.197 local terms energy: -177.988079 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: -133.200 (S_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: 326 Temperature: 0.950000 Total energy: -718.249448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.249448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.049448 (E_RNA) where: Base-Base interactions energy: -408.418 where: short stacking energy: -164.141 Base-Backbone interact. energy: 1.922 local terms energy: -178.553257 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: -133.200 (S_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: -718.218744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.218744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.818744 (E_RNA) where: Base-Base interactions energy: -407.749 where: short stacking energy: -162.672 Base-Backbone interact. energy: 1.885 local terms energy: -180.954606 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -708.025010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.025010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.225010 (E_RNA) where: Base-Base interactions energy: -411.901 where: short stacking energy: -160.692 Base-Backbone interact. energy: 2.693 local terms energy: -171.017790 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -707.304392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.304392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.504392 (E_RNA) where: Base-Base interactions energy: -408.329 where: short stacking energy: -157.928 Base-Backbone interact. energy: 1.293 local terms energy: -172.468002 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -706.556778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.556778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.956778 (E_RNA) where: Base-Base interactions energy: -401.399 where: short stacking energy: -157.143 Base-Backbone interact. energy: 1.877 local terms energy: -177.434823 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -694.479002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.479002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.679002 (E_RNA) where: Base-Base interactions energy: -396.258 where: short stacking energy: -153.435 Base-Backbone interact. energy: 2.349 local terms energy: -172.769770 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -693.641124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.641124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.841124 (E_RNA) where: Base-Base interactions energy: -400.143 where: short stacking energy: -153.417 Base-Backbone interact. energy: 2.166 local terms energy: -167.864327 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -689.760091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.760091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.960091 (E_RNA) where: Base-Base interactions energy: -392.746 where: short stacking energy: -151.484 Base-Backbone interact. energy: 1.965 local terms energy: -171.178753 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -688.056377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.056377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.256377 (E_RNA) where: Base-Base interactions energy: -397.770 where: short stacking energy: -148.966 Base-Backbone interact. energy: 0.413 local terms energy: -162.899568 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -713.743284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.743284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.543284 (E_RNA) where: Base-Base interactions energy: -404.909 where: short stacking energy: -164.562 Base-Backbone interact. energy: 2.273 local terms energy: -177.907476 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -723.635069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.635069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.435069 (E_RNA) where: Base-Base interactions energy: -412.138 where: short stacking energy: -161.747 Base-Backbone interact. energy: 2.050 local terms energy: -180.347680 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -717.196091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.196091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.996091 (E_RNA) where: Base-Base interactions energy: -406.509 where: short stacking energy: -161.747 Base-Backbone interact. energy: 1.784 local terms energy: -179.271368 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -707.183452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.183452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.783452 (E_RNA) where: Base-Base interactions energy: -407.532 where: short stacking energy: -161.932 Base-Backbone interact. energy: 1.921 local terms energy: -170.173157 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -11.207 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -715.097335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.097335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.697335 (E_RNA) where: Base-Base interactions energy: -409.483 where: short stacking energy: -160.004 Base-Backbone interact. energy: 1.637 local terms energy: -175.851831 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -713.455336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.455336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.055336 (E_RNA) where: Base-Base interactions energy: -411.002 where: short stacking energy: -162.671 Base-Backbone interact. energy: 1.770 local terms energy: -172.824238 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -704.080572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.080572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.280572 (E_RNA) where: Base-Base interactions energy: -407.344 where: short stacking energy: -163.090 Base-Backbone interact. energy: 0.672 local terms energy: -169.607989 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -696.390499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.390499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.790499 (E_RNA) where: Base-Base interactions energy: -397.341 where: short stacking energy: -155.857 Base-Backbone interact. energy: 2.307 local terms energy: -171.756855 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -695.124592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.124592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.324592 (E_RNA) where: Base-Base interactions energy: -399.806 where: short stacking energy: -158.716 Base-Backbone interact. energy: 2.088 local terms energy: -169.606385 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -10.868 flat angles C4'-P-C4' energy: -39.757 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -693.696070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.696070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.696070 (E_RNA) where: Base-Base interactions energy: -398.630 where: short stacking energy: -155.430 Base-Backbone interact. energy: 1.550 local terms energy: -170.615668 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -27.608 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: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -715.513436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.513436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.313436 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -159.165 Base-Backbone interact. energy: 1.820 local terms energy: -178.822715 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -718.992370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.992370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.792370 (E_RNA) where: Base-Base interactions energy: -409.935 where: short stacking energy: -165.354 Base-Backbone interact. energy: 2.062 local terms energy: -177.919365 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -718.181621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.181621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.981621 (E_RNA) where: Base-Base interactions energy: -408.350 where: short stacking energy: -156.974 Base-Backbone interact. energy: 1.918 local terms energy: -178.550297 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: -133.200 (S_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: 328 Temperature: 1.050000 Total energy: -718.597462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.597462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.197462 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -166.865 Base-Backbone interact. energy: 0.442 local terms energy: -172.976020 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -713.264798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.264798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.064798 (E_RNA) where: Base-Base interactions energy: -407.817 where: short stacking energy: -164.517 Base-Backbone interact. energy: 1.088 local terms energy: -173.335829 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -711.907077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.907077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.707077 (E_RNA) where: Base-Base interactions energy: -402.627 where: short stacking energy: -157.475 Base-Backbone interact. energy: 2.525 local terms energy: -178.605240 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -700.307599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.307599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.507599 (E_RNA) where: Base-Base interactions energy: -396.781 where: short stacking energy: -156.001 Base-Backbone interact. energy: 1.986 local terms energy: -177.712649 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: -127.800 (S_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: 328 Temperature: 1.250000 Total energy: -693.112882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.112882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.912882 (E_RNA) where: Base-Base interactions energy: -398.809 where: short stacking energy: -156.586 Base-Backbone interact. energy: 0.800 local terms energy: -170.903733 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -9.707 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -44.292 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: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -696.795287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.795287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.395287 (E_RNA) where: Base-Base interactions energy: -396.470 where: short stacking energy: -160.697 Base-Backbone interact. energy: 1.923 local terms energy: -170.849199 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -701.929154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.929154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.729154 (E_RNA) where: Base-Base interactions energy: -402.953 where: short stacking energy: -159.874 Base-Backbone interact. energy: 0.977 local terms energy: -166.752984 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -718.295466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.295466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.895466 (E_RNA) where: Base-Base interactions energy: -409.468 where: short stacking energy: -163.099 Base-Backbone interact. energy: 1.797 local terms energy: -179.223968 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -717.011222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.011222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.811222 (E_RNA) where: Base-Base interactions energy: -410.417 where: short stacking energy: -164.427 Base-Backbone interact. energy: 2.206 local terms energy: -175.600405 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -718.475838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.475838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.275838 (E_RNA) where: Base-Base interactions energy: -410.638 where: short stacking energy: -163.469 Base-Backbone interact. energy: 2.018 local terms energy: -176.655524 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: -133.200 (S_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: 329 Temperature: 1.050000 Total energy: -719.186109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.186109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.786109 (E_RNA) where: Base-Base interactions energy: -412.295 where: short stacking energy: -162.199 Base-Backbone interact. energy: 2.143 local terms energy: -177.633997 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -716.559930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.559930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.359930 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -161.603 Base-Backbone interact. energy: 2.077 local terms energy: -175.224090 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: -133.200 (S_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: 329 Temperature: 1.150000 Total energy: -712.832162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.832162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.632162 (E_RNA) where: Base-Base interactions energy: -404.657 where: short stacking energy: -156.609 Base-Backbone interact. energy: 1.625 local terms energy: -176.599509 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -703.885192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.885192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.885192 (E_RNA) where: Base-Base interactions energy: -406.463 where: short stacking energy: -150.773 Base-Backbone interact. energy: 1.104 local terms energy: -172.526344 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -42.657 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: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -691.100322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.100322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.100322 (E_RNA) where: Base-Base interactions energy: -397.809 where: short stacking energy: -154.109 Base-Backbone interact. energy: 1.916 local terms energy: -169.206943 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -692.006439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.006439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.006439 (E_RNA) where: Base-Base interactions energy: -398.071 where: short stacking energy: -154.720 Base-Backbone interact. energy: 2.017 local terms energy: -169.952580 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -11.861 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -29.764 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: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -686.093078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.093078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.093078 (E_RNA) where: Base-Base interactions energy: -393.440 where: short stacking energy: -153.786 Base-Backbone interact. energy: 2.186 local terms energy: -168.838858 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -721.691259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.691259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.491259 (E_RNA) where: Base-Base interactions energy: -411.956 where: short stacking energy: -163.296 Base-Backbone interact. energy: 1.875 local terms energy: -178.409370 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -726.774516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.774516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.574516 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -168.060 Base-Backbone interact. energy: 2.074 local terms energy: -179.220456 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -11.201 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -718.963929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.963929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.763929 (E_RNA) where: Base-Base interactions energy: -411.897 where: short stacking energy: -165.221 Base-Backbone interact. energy: 2.007 local terms energy: -175.873871 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: -133.200 (S_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: 330 Temperature: 1.050000 Total energy: -712.151660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.151660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.751660 (E_RNA) where: Base-Base interactions energy: -412.958 where: short stacking energy: -163.854 Base-Backbone interact. energy: 2.040 local terms energy: -169.833324 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -715.583742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.583742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.183742 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.182 local terms energy: -175.931524 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -715.973326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.973326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.373326 (E_RNA) where: Base-Base interactions energy: -410.851 where: short stacking energy: -164.874 Base-Backbone interact. energy: 2.004 local terms energy: -177.526669 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -10.275 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: -129.600 (S_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: 330 Temperature: 1.200000 Total energy: -706.915699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.915699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.715699 (E_RNA) where: Base-Base interactions energy: -403.394 where: short stacking energy: -160.769 Base-Backbone interact. energy: 1.715 local terms energy: -172.036900 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -11.315 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -697.043978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.043978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.243978 (E_RNA) where: Base-Base interactions energy: -401.811 where: short stacking energy: -160.151 Base-Backbone interact. energy: 2.043 local terms energy: -169.475376 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -11.091 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -689.507788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.507788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.707788 (E_RNA) where: Base-Base interactions energy: -397.486 where: short stacking energy: -149.094 Base-Backbone interact. energy: 1.869 local terms energy: -166.090567 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -701.803407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.803407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.603407 (E_RNA) where: Base-Base interactions energy: -401.471 where: short stacking energy: -150.404 Base-Backbone interact. energy: 2.133 local terms energy: -169.265591 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -725.487653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.487653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.287653 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -167.725 Base-Backbone interact. energy: 1.740 local terms energy: -178.321785 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: -133.200 (S_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: 331 Temperature: 0.950000 Total energy: -724.404053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.404053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.204053 (E_RNA) where: Base-Base interactions energy: -416.177 where: short stacking energy: -165.359 Base-Backbone interact. energy: 1.929 local terms energy: -176.956762 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -718.437354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.437354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.237354 (E_RNA) where: Base-Base interactions energy: -409.590 where: short stacking energy: -161.570 Base-Backbone interact. energy: 1.787 local terms energy: -177.434889 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: -133.200 (S_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: 331 Temperature: 1.050000 Total energy: -724.197223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.197223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.997223 (E_RNA) where: Base-Base interactions energy: -414.987 where: short stacking energy: -162.527 Base-Backbone interact. energy: 2.803 local terms energy: -178.813705 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -10.402 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -714.248786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.248786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.648786 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -163.791 Base-Backbone interact. energy: 1.970 local terms energy: -175.777030 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -716.794213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.794213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.594213 (E_RNA) where: Base-Base interactions energy: -404.874 where: short stacking energy: -157.375 Base-Backbone interact. energy: 2.097 local terms energy: -180.816943 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -706.179985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.179985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.979985 (E_RNA) where: Base-Base interactions energy: -408.077 where: short stacking energy: -159.688 Base-Backbone interact. energy: 2.918 local terms energy: -167.820805 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -697.510749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.510749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.910749 (E_RNA) where: Base-Base interactions energy: -399.204 where: short stacking energy: -159.552 Base-Backbone interact. energy: 3.089 local terms energy: -171.795843 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -694.885936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.885936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.885936 (E_RNA) where: Base-Base interactions energy: -393.850 where: short stacking energy: -153.272 Base-Backbone interact. energy: 0.612 local terms energy: -175.648728 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -31.054 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: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -694.597085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.597085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.597085 (E_RNA) where: Base-Base interactions energy: -397.320 where: short stacking energy: -154.895 Base-Backbone interact. energy: 2.455 local terms energy: -173.732596 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -43.098 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: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -721.127813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.127813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.727813 (E_RNA) where: Base-Base interactions energy: -410.415 where: short stacking energy: -163.370 Base-Backbone interact. energy: 1.235 local terms energy: -180.547619 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -715.481794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.481794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.281794 (E_RNA) where: Base-Base interactions energy: -405.044 where: short stacking energy: -160.165 Base-Backbone interact. energy: 1.722 local terms energy: -178.959827 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -720.641431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.641431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.241431 (E_RNA) where: Base-Base interactions energy: -413.314 where: short stacking energy: -162.608 Base-Backbone interact. energy: 2.091 local terms energy: -178.018381 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -714.558967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.558967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.358967 (E_RNA) where: Base-Base interactions energy: -408.259 where: short stacking energy: -160.163 Base-Backbone interact. energy: 2.087 local terms energy: -175.186954 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -720.392091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.392091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.192091 (E_RNA) where: Base-Base interactions energy: -410.633 where: short stacking energy: -161.519 Base-Backbone interact. energy: 2.104 local terms energy: -178.662574 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -709.593735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.593735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.393735 (E_RNA) where: Base-Base interactions energy: -404.549 where: short stacking energy: -155.992 Base-Backbone interact. energy: 2.293 local terms energy: -174.137844 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -698.647942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.647942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.847942 (E_RNA) where: Base-Base interactions energy: -396.153 where: short stacking energy: -152.247 Base-Backbone interact. energy: 1.388 local terms energy: -176.082236 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: -127.800 (S_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: 332 Temperature: 1.250000 Total energy: -707.912254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.912254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.712254 (E_RNA) where: Base-Base interactions energy: -405.378 where: short stacking energy: -155.222 Base-Backbone interact. energy: 2.319 local terms energy: -171.653001 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -695.771293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.771293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.971293 (E_RNA) where: Base-Base interactions energy: -396.180 where: short stacking energy: -148.612 Base-Backbone interact. energy: 1.700 local terms energy: -173.491138 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -692.654117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.654117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854117 (E_RNA) where: Base-Base interactions energy: -396.088 where: short stacking energy: -155.994 Base-Backbone interact. energy: 0.440 local terms energy: -169.205729 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -11.315 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -711.759179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.759179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.959179 (E_RNA) where: Base-Base interactions energy: -412.178 where: short stacking energy: -159.774 Base-Backbone interact. energy: 1.355 local terms energy: -173.135787 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -724.586403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.586403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.386403 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -169.592 Base-Backbone interact. energy: 1.517 local terms energy: -175.055680 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -720.711569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.711569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.311569 (E_RNA) where: Base-Base interactions energy: -411.660 where: short stacking energy: -163.169 Base-Backbone interact. energy: 1.894 local terms energy: -179.545518 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -719.815721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.815721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415721 (E_RNA) where: Base-Base interactions energy: -412.086 where: short stacking energy: -164.311 Base-Backbone interact. energy: 0.867 local terms energy: -177.197116 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -713.920421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.920421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.720421 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -159.930 Base-Backbone interact. energy: 1.864 local terms energy: -173.300240 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: -133.200 (S_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: 333 Temperature: 1.150000 Total energy: -698.803571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.803571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.803571 (E_RNA) where: Base-Base interactions energy: -400.340 where: short stacking energy: -150.445 Base-Backbone interact. energy: 1.972 local terms energy: -174.436116 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -30.484 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -698.725093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.725093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.725093 (E_RNA) where: Base-Base interactions energy: -398.449 where: short stacking energy: -149.583 Base-Backbone interact. energy: 3.292 local terms energy: -177.567866 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -29.685 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: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -706.220043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.220043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.020043 (E_RNA) where: Base-Base interactions energy: -402.079 where: short stacking energy: -155.216 Base-Backbone interact. energy: 2.053 local terms energy: -172.993975 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -10.369 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: -133.200 (S_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: 333 Temperature: 1.300000 Total energy: -699.656150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.656150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.656150 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -153.440 Base-Backbone interact. energy: 1.491 local terms energy: -170.810194 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -28.809 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: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -693.129925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.129925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.329925 (E_RNA) where: Base-Base interactions energy: -392.445 where: short stacking energy: -151.744 Base-Backbone interact. energy: 2.611 local terms energy: -175.495384 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -728.563925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.563925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.363925 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -164.300 Base-Backbone interact. energy: 2.123 local terms energy: -179.378760 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: -133.200 (S_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: 334 Temperature: 0.950000 Total energy: -709.107922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.107922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.307922 (E_RNA) where: Base-Base interactions energy: -410.796 where: short stacking energy: -160.937 Base-Backbone interact. energy: 2.013 local terms energy: -172.524761 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -11.268 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -718.267116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.267116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.867116 (E_RNA) where: Base-Base interactions energy: -408.579 where: short stacking energy: -159.165 Base-Backbone interact. energy: 0.020 local terms energy: -178.308151 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -714.990189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.990189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.790189 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -160.456 Base-Backbone interact. energy: 1.213 local terms energy: -176.739425 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: -133.200 (S_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: 334 Temperature: 1.100000 Total energy: -697.793955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.793955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.193955 (E_RNA) where: Base-Base interactions energy: -402.848 where: short stacking energy: -153.911 Base-Backbone interact. energy: 2.955 local terms energy: -168.300688 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: -129.600 (S_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: 334 Temperature: 1.150000 Total energy: -714.450813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.450813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.250813 (E_RNA) where: Base-Base interactions energy: -404.644 where: short stacking energy: -156.615 Base-Backbone interact. energy: 1.972 local terms energy: -178.578314 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: -133.200 (S_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: 334 Temperature: 1.200000 Total energy: -697.496159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.496159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.696159 (E_RNA) where: Base-Base interactions energy: -396.726 where: short stacking energy: -153.219 Base-Backbone interact. energy: 1.278 local terms energy: -174.248099 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -697.662388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.662388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.062388 (E_RNA) where: Base-Base interactions energy: -399.460 where: short stacking energy: -159.998 Base-Backbone interact. energy: 2.006 local terms energy: -170.607900 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -695.822640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.822640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.022640 (E_RNA) where: Base-Base interactions energy: -404.570 where: short stacking energy: -150.980 Base-Backbone interact. energy: 0.529 local terms energy: -163.982052 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: -127.800 (S_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: 334 Temperature: 1.350000 Total energy: -688.175754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.175754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.375754 (E_RNA) where: Base-Base interactions energy: -397.031 where: short stacking energy: -150.546 Base-Backbone interact. energy: 1.788 local terms energy: -165.132662 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -729.759771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.759771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.559771 (E_RNA) where: Base-Base interactions energy: -417.338 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.096 local terms energy: -179.125871 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: -133.200 (S_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: 335 Temperature: 0.950000 Total energy: -720.850411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.850411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.450411 (E_RNA) where: Base-Base interactions energy: -413.316 where: short stacking energy: -163.399 Base-Backbone interact. energy: 0.210 local terms energy: -176.344342 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: -131.400 (S_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: 335 Temperature: 1.000000 Total energy: -716.402289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.402289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.202289 (E_RNA) where: Base-Base interactions energy: -408.142 where: short stacking energy: -161.441 Base-Backbone interact. energy: 2.037 local terms energy: -177.096783 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: -133.200 (S_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: 335 Temperature: 1.050000 Total energy: -703.256165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.256165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.456165 (E_RNA) where: Base-Base interactions energy: -406.978 where: short stacking energy: -155.806 Base-Backbone interact. energy: 0.713 local terms energy: -169.191269 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -10.192 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -705.681189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.681189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.681189 (E_RNA) where: Base-Base interactions energy: -407.145 where: short stacking energy: -156.115 Base-Backbone interact. energy: 3.100 local terms energy: -175.636287 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -702.336916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.336916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.536916 (E_RNA) where: Base-Base interactions energy: -399.572 where: short stacking energy: -155.320 Base-Backbone interact. energy: 1.859 local terms energy: -176.823178 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -707.952566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.952566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.352566 (E_RNA) where: Base-Base interactions energy: -399.480 where: short stacking energy: -154.923 Base-Backbone interact. energy: 1.993 local terms energy: -180.865662 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -699.897918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.897918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.097918 (E_RNA) where: Base-Base interactions energy: -402.727 where: short stacking energy: -153.834 Base-Backbone interact. energy: 1.944 local terms energy: -171.315365 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -689.977949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.977949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.177949 (E_RNA) where: Base-Base interactions energy: -400.739 where: short stacking energy: -154.645 Base-Backbone interact. energy: 0.944 local terms energy: -162.382962 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: -127.800 (S_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: 335 Temperature: 1.350000 Total energy: -703.977833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.977833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.777833 (E_RNA) where: Base-Base interactions energy: -400.811 where: short stacking energy: -155.366 Base-Backbone interact. energy: 1.997 local terms energy: -171.964054 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: -133.200 (S_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: 336 Temperature: 0.900000 Total energy: -722.982371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.982371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.782371 (E_RNA) where: Base-Base interactions energy: -411.332 where: short stacking energy: -161.901 Base-Backbone interact. energy: 2.041 local terms energy: -180.491299 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -725.561517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.561517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.361517 (E_RNA) where: Base-Base interactions energy: -413.667 where: short stacking energy: -166.603 Base-Backbone interact. energy: 1.639 local terms energy: -180.333958 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: -133.200 (S_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: 336 Temperature: 1.000000 Total energy: -717.992436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.992436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.792436 (E_RNA) where: Base-Base interactions energy: -409.657 where: short stacking energy: -164.570 Base-Backbone interact. energy: 1.974 local terms energy: -177.109356 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -707.537163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.537163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.537163 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -161.252 Base-Backbone interact. energy: 2.014 local terms energy: -174.145131 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -30.332 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: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -702.112171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.112171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.912171 (E_RNA) where: Base-Base interactions energy: -393.593 where: short stacking energy: -155.763 Base-Backbone interact. energy: 2.107 local terms energy: -177.426867 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: -133.200 (S_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: -716.086599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.086599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.686599 (E_RNA) where: Base-Base interactions energy: -409.776 where: short stacking energy: -159.436 Base-Backbone interact. energy: 2.996 local terms energy: -177.906979 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -696.254869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.254869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854869 (E_RNA) where: Base-Base interactions energy: -397.874 where: short stacking energy: -159.845 Base-Backbone interact. energy: 1.847 local terms energy: -168.828284 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -9.132 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -705.913361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.913361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.713361 (E_RNA) where: Base-Base interactions energy: -410.134 where: short stacking energy: -157.608 Base-Backbone interact. energy: 2.671 local terms energy: -165.250971 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: -133.200 (S_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: 336 Temperature: 1.300000 Total energy: -694.730958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.730958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.130958 (E_RNA) where: Base-Base interactions energy: -397.563 where: short stacking energy: -156.204 Base-Backbone interact. energy: 1.034 local terms energy: -168.601978 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: -129.600 (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: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -686.950108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.950108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.950108 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -146.998 Base-Backbone interact. energy: 2.514 local terms energy: -167.659587 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -41.542 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: 337 Temperature: 0.900000 Total energy: -720.597500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.597500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.397500 (E_RNA) where: Base-Base interactions energy: -416.954 where: short stacking energy: -161.107 Base-Backbone interact. energy: 1.555 local terms energy: -171.997986 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: -133.200 (S_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: 337 Temperature: 0.950000 Total energy: -721.941900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.941900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.741900 (E_RNA) where: Base-Base interactions energy: -412.214 where: short stacking energy: -161.730 Base-Backbone interact. energy: 1.190 local terms energy: -177.717946 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: -133.200 (S_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: 337 Temperature: 1.000000 Total energy: -722.172235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.172235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.972235 (E_RNA) where: Base-Base interactions energy: -415.532 where: short stacking energy: -165.898 Base-Backbone interact. energy: 2.054 local terms energy: -175.494777 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -722.679567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.679567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.479567 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -164.125 Base-Backbone interact. energy: 1.966 local terms energy: -178.733928 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -689.581250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.581250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.781250 (E_RNA) where: Base-Base interactions energy: -392.314 where: short stacking energy: -147.333 Base-Backbone interact. energy: 1.781 local terms energy: -171.248667 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: -127.800 (S_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: -709.637115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.637115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.237115 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -162.243 Base-Backbone interact. energy: 1.748 local terms energy: -170.697482 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -688.978895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.978895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.178895 (E_RNA) where: Base-Base interactions energy: -391.392 where: short stacking energy: -151.061 Base-Backbone interact. energy: 2.123 local terms energy: -171.909568 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: -127.800 (S_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: 337 Temperature: 1.250000 Total energy: -693.281727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.281727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.481727 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -148.202 Base-Backbone interact. energy: 1.823 local terms energy: -164.844705 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -8.270 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -699.743206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.743206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.543206 (E_RNA) where: Base-Base interactions energy: -397.263 where: short stacking energy: -158.006 Base-Backbone interact. energy: 2.159 local terms energy: -171.439329 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: -133.200 (S_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: 337 Temperature: 1.350000 Total energy: -693.079706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.079706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.079706 (E_RNA) where: Base-Base interactions energy: -399.905 where: short stacking energy: -147.048 Base-Backbone interact. energy: 1.830 local terms energy: -169.005180 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -7.451 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -28.306 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: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -727.312915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.312915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.112915 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -165.219 Base-Backbone interact. energy: 1.682 local terms energy: -179.836707 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: -133.200 (S_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: 338 Temperature: 0.950000 Total energy: -718.331954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.331954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.131954 (E_RNA) where: Base-Base interactions energy: -407.934 where: short stacking energy: -156.428 Base-Backbone interact. energy: 0.971 local terms energy: -178.169463 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -719.926113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.926113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.726113 (E_RNA) where: Base-Base interactions energy: -406.834 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.680 local terms energy: -179.211840 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: -133.200 (S_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: 338 Temperature: 1.050000 Total energy: -726.607643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.607643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.407643 (E_RNA) where: Base-Base interactions energy: -413.867 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.103 local terms energy: -179.437355 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: -133.200 (S_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: -702.727469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.727469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.927469 (E_RNA) where: Base-Base interactions energy: -406.620 where: short stacking energy: -160.885 Base-Backbone interact. energy: 2.166 local terms energy: -170.473434 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -698.471138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.471138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.671138 (E_RNA) where: Base-Base interactions energy: -400.147 where: short stacking energy: -156.605 Base-Backbone interact. energy: 1.784 local terms energy: -172.307372 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -708.957038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.957038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.557038 (E_RNA) where: Base-Base interactions energy: -405.392 where: short stacking energy: -158.964 Base-Backbone interact. energy: 2.109 local terms energy: -174.273452 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -11.426 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -698.469255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.469255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.069255 (E_RNA) where: Base-Base interactions energy: -398.091 where: short stacking energy: -153.543 Base-Backbone interact. energy: 2.015 local terms energy: -170.993109 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: -131.400 (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: 338 Temperature: 1.300000 Total energy: -692.083716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.083716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.283716 (E_RNA) where: Base-Base interactions energy: -400.002 where: short stacking energy: -152.119 Base-Backbone interact. energy: 1.603 local terms energy: -165.884331 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -695.281938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.281938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481938 (E_RNA) where: Base-Base interactions energy: -396.468 where: short stacking energy: -154.991 Base-Backbone interact. energy: 0.737 local terms energy: -171.750848 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -722.546439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.546439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346439 (E_RNA) where: Base-Base interactions energy: -416.919 where: short stacking energy: -165.786 Base-Backbone interact. energy: 2.102 local terms energy: -174.528748 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -717.474288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.474288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.274288 (E_RNA) where: Base-Base interactions energy: -408.125 where: short stacking energy: -161.755 Base-Backbone interact. energy: 1.412 local terms energy: -177.561322 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -722.820608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.820608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.620608 (E_RNA) where: Base-Base interactions energy: -420.433 where: short stacking energy: -165.962 Base-Backbone interact. energy: 0.677 local terms energy: -169.864971 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: -133.200 (S_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: -702.420038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.420038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.420038 (E_RNA) where: Base-Base interactions energy: -406.388 where: short stacking energy: -154.639 Base-Backbone interact. energy: 1.359 local terms energy: -171.391258 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -723.183257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.183257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.783257 (E_RNA) where: Base-Base interactions energy: -417.551 where: short stacking energy: -166.535 Base-Backbone interact. energy: 2.032 local terms energy: -176.264907 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -10.292 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -700.242821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.242821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.442821 (E_RNA) where: Base-Base interactions energy: -403.740 where: short stacking energy: -157.939 Base-Backbone interact. energy: 2.059 local terms energy: -170.761730 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -10.322 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -703.618699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.618699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.418699 (E_RNA) where: Base-Base interactions energy: -398.396 where: short stacking energy: -149.523 Base-Backbone interact. energy: 1.077 local terms energy: -173.099778 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -702.736896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.736896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.136896 (E_RNA) where: Base-Base interactions energy: -412.551 where: short stacking energy: -164.177 Base-Backbone interact. energy: 1.740 local terms energy: -162.326129 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -701.170832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.170832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.970832 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -150.858 Base-Backbone interact. energy: 2.030 local terms energy: -177.987111 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -692.493581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.493581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.693581 (E_RNA) where: Base-Base interactions energy: -397.340 where: short stacking energy: -157.554 Base-Backbone interact. energy: 1.576 local terms energy: -168.929318 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -10.464 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -725.037398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.037398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.837398 (E_RNA) where: Base-Base interactions energy: -412.161 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.235 local terms energy: -179.441729 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: -133.200 (S_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: 340 Temperature: 0.950000 Total energy: -720.929693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.929693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.729693 (E_RNA) where: Base-Base interactions energy: -411.691 where: short stacking energy: -164.462 Base-Backbone interact. energy: 1.982 local terms energy: -178.021013 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -11.086 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -718.771422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.771422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.571422 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -161.516 Base-Backbone interact. energy: 2.045 local terms energy: -177.248943 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -706.896242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.896242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.296242 (E_RNA) where: Base-Base interactions energy: -399.787 where: short stacking energy: -157.926 Base-Backbone interact. energy: 3.368 local terms energy: -180.876698 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -716.640587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.640587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.240587 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -165.495 Base-Backbone interact. energy: 1.988 local terms energy: -173.003087 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -705.496639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.496639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.696639 (E_RNA) where: Base-Base interactions energy: -408.575 where: short stacking energy: -156.000 Base-Backbone interact. energy: 0.844 local terms energy: -169.965207 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -8.651 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -717.861261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.861261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.661261 (E_RNA) where: Base-Base interactions energy: -405.749 where: short stacking energy: -159.014 Base-Backbone interact. energy: 2.090 local terms energy: -181.001527 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -699.214634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.214634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.814634 (E_RNA) where: Base-Base interactions energy: -400.411 where: short stacking energy: -155.471 Base-Backbone interact. energy: 2.503 local terms energy: -169.906753 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -8.995 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -703.373990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.373990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.973990 (E_RNA) where: Base-Base interactions energy: -400.244 where: short stacking energy: -155.388 Base-Backbone interact. energy: 2.544 local terms energy: -174.274131 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -6.815 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -687.293352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.293352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.493352 (E_RNA) where: Base-Base interactions energy: -388.748 where: short stacking energy: -148.445 Base-Backbone interact. energy: 1.930 local terms energy: -172.676009 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -720.167261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.167261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.967261 (E_RNA) where: Base-Base interactions energy: -411.080 where: short stacking energy: -159.474 Base-Backbone interact. energy: 2.035 local terms energy: -177.922943 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: -133.200 (S_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: 341 Temperature: 0.950000 Total energy: -724.757939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.757939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.557939 (E_RNA) where: Base-Base interactions energy: -413.558 where: short stacking energy: -163.536 Base-Backbone interact. energy: 0.484 local terms energy: -178.483908 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: -133.200 (S_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: 341 Temperature: 1.000000 Total energy: -715.289040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.289040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089040 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -165.330 Base-Backbone interact. energy: 2.065 local terms energy: -176.202982 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: -133.200 (S_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: 341 Temperature: 1.050000 Total energy: -717.734792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.734792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.534792 (E_RNA) where: Base-Base interactions energy: -411.914 where: short stacking energy: -162.583 Base-Backbone interact. energy: 2.238 local terms energy: -174.858882 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -709.301129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.301129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.101129 (E_RNA) where: Base-Base interactions energy: -411.151 where: short stacking energy: -163.950 Base-Backbone interact. energy: 1.963 local terms energy: -166.913145 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: -133.200 (S_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: 341 Temperature: 1.150000 Total energy: -717.325558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.325558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.725558 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -161.379 Base-Backbone interact. energy: 0.155 local terms energy: -178.853962 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -693.456506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.456506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.456506 (E_RNA) where: Base-Base interactions energy: -402.638 where: short stacking energy: -150.111 Base-Backbone interact. energy: 1.063 local terms energy: -165.881545 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -696.220287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.220287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.420287 (E_RNA) where: Base-Base interactions energy: -397.476 where: short stacking energy: -152.581 Base-Backbone interact. energy: 0.851 local terms energy: -171.795252 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -12.173 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -694.671099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.671099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.471099 (E_RNA) where: Base-Base interactions energy: -400.001 where: short stacking energy: -148.473 Base-Backbone interact. energy: 2.057 local terms energy: -163.527468 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -11.206 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -696.573308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.573308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.573308 (E_RNA) where: Base-Base interactions energy: -401.923 where: short stacking energy: -151.915 Base-Backbone interact. energy: 1.067 local terms energy: -169.717132 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -26.454 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: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -721.656086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.656086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.456086 (E_RNA) where: Base-Base interactions energy: -415.042 where: short stacking energy: -163.460 Base-Backbone interact. energy: 0.971 local terms energy: -174.384962 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: -133.200 (S_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: 342 Temperature: 0.950000 Total energy: -725.161175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.161175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.961175 (E_RNA) where: Base-Base interactions energy: -418.204 where: short stacking energy: -168.381 Base-Backbone interact. energy: 2.048 local terms energy: -175.804777 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -718.257639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.257639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.657639 (E_RNA) where: Base-Base interactions energy: -412.742 where: short stacking energy: -165.494 Base-Backbone interact. energy: 1.612 local terms energy: -177.528533 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -709.440522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.440522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.040522 (E_RNA) where: Base-Base interactions energy: -402.637 where: short stacking energy: -161.310 Base-Backbone interact. energy: 2.007 local terms energy: -177.410834 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -723.919317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.919317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719317 (E_RNA) where: Base-Base interactions energy: -415.827 where: short stacking energy: -165.537 Base-Backbone interact. energy: 0.015 local terms energy: -174.906681 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -704.134676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.134676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.734676 (E_RNA) where: Base-Base interactions energy: -407.237 where: short stacking energy: -158.898 Base-Backbone interact. energy: 2.084 local terms energy: -167.581938 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -701.443051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.443051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.643051 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -154.512 Base-Backbone interact. energy: 0.993 local terms energy: -175.057175 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -689.695897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.695897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.895897 (E_RNA) where: Base-Base interactions energy: -389.067 where: short stacking energy: -152.333 Base-Backbone interact. energy: 1.209 local terms energy: -174.037469 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -705.548948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.548948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.348948 (E_RNA) where: Base-Base interactions energy: -398.735 where: short stacking energy: -154.835 Base-Backbone interact. energy: 1.987 local terms energy: -175.601445 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -702.097706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.097706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.097706 (E_RNA) where: Base-Base interactions energy: -405.559 where: short stacking energy: -149.653 Base-Backbone interact. energy: 2.380 local terms energy: -172.918838 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -10.495 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -30.626 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: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -723.367815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.367815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167815 (E_RNA) where: Base-Base interactions energy: -413.163 where: short stacking energy: -163.437 Base-Backbone interact. energy: 2.096 local terms energy: -179.100433 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -717.635578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.635578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.235578 (E_RNA) where: Base-Base interactions energy: -411.254 where: short stacking energy: -165.933 Base-Backbone interact. energy: 1.880 local terms energy: -176.862477 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -718.987018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.987018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.787018 (E_RNA) where: Base-Base interactions energy: -411.000 where: short stacking energy: -165.086 Base-Backbone interact. energy: 4.947 local terms energy: -179.734144 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: -133.200 (S_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: 343 Temperature: 1.050000 Total energy: -701.042636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.042636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.042636 (E_RNA) where: Base-Base interactions energy: -404.919 where: short stacking energy: -153.119 Base-Backbone interact. energy: 1.966 local terms energy: -172.089142 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -30.519 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: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -704.126300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.126300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.326300 (E_RNA) where: Base-Base interactions energy: -404.845 where: short stacking energy: -160.713 Base-Backbone interact. energy: 0.513 local terms energy: -171.993843 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: -127.800 (S_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: 343 Temperature: 1.150000 Total energy: -700.452849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.452849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.852849 (E_RNA) where: Base-Base interactions energy: -402.184 where: short stacking energy: -154.435 Base-Backbone interact. energy: 0.901 local terms energy: -169.569561 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -706.965753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.965753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.765753 (E_RNA) where: Base-Base interactions energy: -402.844 where: short stacking energy: -154.480 Base-Backbone interact. energy: 1.882 local terms energy: -172.803770 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -8.687 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -695.482126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.482126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.682126 (E_RNA) where: Base-Base interactions energy: -404.694 where: short stacking energy: -155.811 Base-Backbone interact. energy: 1.743 local terms energy: -164.731588 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -701.102849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.102849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.502849 (E_RNA) where: Base-Base interactions energy: -406.485 where: short stacking energy: -157.637 Base-Backbone interact. energy: 1.407 local terms energy: -166.425200 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -695.207630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.207630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.407630 (E_RNA) where: Base-Base interactions energy: -398.564 where: short stacking energy: -152.899 Base-Backbone interact. energy: 1.940 local terms energy: -170.784021 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -726.827072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.827072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.627072 (E_RNA) where: Base-Base interactions energy: -422.790 where: short stacking energy: -169.172 Base-Backbone interact. energy: 2.070 local terms energy: -172.906745 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -723.029572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.029572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.829572 (E_RNA) where: Base-Base interactions energy: -412.981 where: short stacking energy: -162.992 Base-Backbone interact. energy: 0.957 local terms energy: -177.805358 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -703.764739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.764739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.764739 (E_RNA) where: Base-Base interactions energy: -406.093 where: short stacking energy: -152.913 Base-Backbone interact. energy: 2.133 local terms energy: -173.804766 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -30.276 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: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -719.246369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.246369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.046369 (E_RNA) where: Base-Base interactions energy: -417.110 where: short stacking energy: -165.805 Base-Backbone interact. energy: 1.074 local terms energy: -170.010892 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -11.094 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: -133.200 (S_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: 344 Temperature: 1.100000 Total energy: -701.801931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.801931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.001931 (E_RNA) where: Base-Base interactions energy: -401.555 where: short stacking energy: -155.982 Base-Backbone interact. energy: 1.809 local terms energy: -174.256294 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -700.418211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.418211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.018211 (E_RNA) where: Base-Base interactions energy: -398.620 where: short stacking energy: -152.954 Base-Backbone interact. energy: 4.475 local terms energy: -174.873021 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -702.979403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.979403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.779403 (E_RNA) where: Base-Base interactions energy: -397.212 where: short stacking energy: -155.650 Base-Backbone interact. energy: 2.205 local terms energy: -174.772464 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -700.352845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.352845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.752845 (E_RNA) where: Base-Base interactions energy: -392.829 where: short stacking energy: -151.676 Base-Backbone interact. energy: 2.061 local terms energy: -179.984139 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -698.284957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.284957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.484957 (E_RNA) where: Base-Base interactions energy: -401.272 where: short stacking energy: -154.974 Base-Backbone interact. energy: 2.048 local terms energy: -171.260862 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -686.286218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.286218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.486218 (E_RNA) where: Base-Base interactions energy: -393.933 where: short stacking energy: -148.848 Base-Backbone interact. energy: 1.634 local terms energy: -166.187444 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -729.933059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.933059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.733059 (E_RNA) where: Base-Base interactions energy: -418.708 where: short stacking energy: -166.657 Base-Backbone interact. energy: 1.869 local terms energy: -179.894992 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -12.135 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -721.360272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.360272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.160272 (E_RNA) where: Base-Base interactions energy: -409.350 where: short stacking energy: -163.348 Base-Backbone interact. energy: 2.231 local terms energy: -181.042011 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -702.880977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.880977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.080977 (E_RNA) where: Base-Base interactions energy: -407.406 where: short stacking energy: -154.427 Base-Backbone interact. energy: 1.624 local terms energy: -169.298958 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -723.429244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.429244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.229244 (E_RNA) where: Base-Base interactions energy: -419.354 where: short stacking energy: -165.618 Base-Backbone interact. energy: 1.582 local terms energy: -172.456669 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -11.698 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: -133.200 (S_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: 345 Temperature: 1.100000 Total energy: -703.706658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.706658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.106658 (E_RNA) where: Base-Base interactions energy: -403.219 where: short stacking energy: -158.557 Base-Backbone interact. energy: 4.997 local terms energy: -175.884840 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -704.727186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.727186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.927186 (E_RNA) where: Base-Base interactions energy: -405.290 where: short stacking energy: -156.345 Base-Backbone interact. energy: 1.139 local terms energy: -172.776495 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -711.328540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.328540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.728540 (E_RNA) where: Base-Base interactions energy: -403.560 where: short stacking energy: -160.541 Base-Backbone interact. energy: 1.909 local terms energy: -180.077210 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -693.194136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.194136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.994136 (E_RNA) where: Base-Base interactions energy: -393.355 where: short stacking energy: -147.348 Base-Backbone interact. energy: 3.065 local terms energy: -169.703583 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: -133.200 (S_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: 345 Temperature: 1.300000 Total energy: -693.593976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.593976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.793976 (E_RNA) where: Base-Base interactions energy: -396.911 where: short stacking energy: -150.460 Base-Backbone interact. energy: 2.837 local terms energy: -171.719455 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -694.610749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.610749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.610749 (E_RNA) where: Base-Base interactions energy: -400.571 where: short stacking energy: -158.131 Base-Backbone interact. energy: 1.901 local terms energy: -169.940411 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -726.057245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.057245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.857245 (E_RNA) where: Base-Base interactions energy: -414.301 where: short stacking energy: -166.014 Base-Backbone interact. energy: 2.004 local terms energy: -180.560056 where: bonds (distance) C4'-P energy: -45.717 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -715.661426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.661426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.461426 (E_RNA) where: Base-Base interactions energy: -405.213 where: short stacking energy: -159.358 Base-Backbone interact. energy: 2.856 local terms energy: -180.104537 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -714.118018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.118018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.918018 (E_RNA) where: Base-Base interactions energy: -408.834 where: short stacking energy: -153.582 Base-Backbone interact. energy: 1.488 local terms energy: -173.571586 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: -133.200 (S_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: 346 Temperature: 1.050000 Total energy: -715.420712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.420712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.020712 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -157.584 Base-Backbone interact. energy: 3.049 local terms energy: -173.649731 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -701.148732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.148732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.348732 (E_RNA) where: Base-Base interactions energy: -404.715 where: short stacking energy: -153.736 Base-Backbone interact. energy: 0.730 local terms energy: -169.364134 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: -127.800 (S_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: 346 Temperature: 1.150000 Total energy: -709.219416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.219416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.819416 (E_RNA) where: Base-Base interactions energy: -402.151 where: short stacking energy: -160.863 Base-Backbone interact. energy: 1.801 local terms energy: -177.469633 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: -131.400 (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: 346 Temperature: 1.200000 Total energy: -695.709353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.709353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.909353 (E_RNA) where: Base-Base interactions energy: -400.947 where: short stacking energy: -151.534 Base-Backbone interact. energy: 1.532 local terms energy: -168.494477 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -706.994394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.994394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.394394 (E_RNA) where: Base-Base interactions energy: -402.975 where: short stacking energy: -155.694 Base-Backbone interact. energy: 2.005 local terms energy: -176.424381 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -698.787192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.787192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.787192 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -155.414 Base-Backbone interact. energy: 1.219 local terms energy: -169.259236 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -9.750 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -29.430 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: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -696.464251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.464251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.864251 (E_RNA) where: Base-Base interactions energy: -403.393 where: short stacking energy: -154.375 Base-Backbone interact. energy: 1.446 local terms energy: -164.917533 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -10.804 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -725.914646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.914646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.714646 (E_RNA) where: Base-Base interactions energy: -413.031 where: short stacking energy: -161.178 Base-Backbone interact. energy: 2.094 local terms energy: -181.777668 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: -133.200 (S_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: 347 Temperature: 0.950000 Total energy: -720.680289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.680289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.480289 (E_RNA) where: Base-Base interactions energy: -408.880 where: short stacking energy: -156.357 Base-Backbone interact. energy: 1.452 local terms energy: -180.052289 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -720.337779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.337779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.137779 (E_RNA) where: Base-Base interactions energy: -410.558 where: short stacking energy: -162.895 Base-Backbone interact. energy: 1.183 local terms energy: -177.762847 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -717.725051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.725051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.525051 (E_RNA) where: Base-Base interactions energy: -407.072 where: short stacking energy: -163.217 Base-Backbone interact. energy: 2.108 local terms energy: -179.561554 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: -133.200 (S_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: 347 Temperature: 1.100000 Total energy: -716.710096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.710096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.510096 (E_RNA) where: Base-Base interactions energy: -408.332 where: short stacking energy: -163.090 Base-Backbone interact. energy: 1.021 local terms energy: -176.199269 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -711.753938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.753938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.953938 (E_RNA) where: Base-Base interactions energy: -407.819 where: short stacking energy: -162.930 Base-Backbone interact. energy: 2.362 local terms energy: -178.497332 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -712.832963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.832963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.632963 (E_RNA) where: Base-Base interactions energy: -409.474 where: short stacking energy: -161.243 Base-Backbone interact. energy: 2.030 local terms energy: -172.188890 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -11.409 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -704.588754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.588754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.388754 (E_RNA) where: Base-Base interactions energy: -403.040 where: short stacking energy: -156.947 Base-Backbone interact. energy: 1.802 local terms energy: -170.151199 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -691.176832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.176832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.376832 (E_RNA) where: Base-Base interactions energy: -393.469 where: short stacking energy: -147.697 Base-Backbone interact. energy: 1.228 local terms energy: -171.135217 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: -127.800 (S_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: 347 Temperature: 1.350000 Total energy: -689.656396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.656396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.856396 (E_RNA) where: Base-Base interactions energy: -398.193 where: short stacking energy: -150.035 Base-Backbone interact. energy: 1.881 local terms energy: -165.544113 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -722.951842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.951842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.751842 (E_RNA) where: Base-Base interactions energy: -411.396 where: short stacking energy: -162.606 Base-Backbone interact. energy: 1.324 local terms energy: -179.679711 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -724.705438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.705438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.505438 (E_RNA) where: Base-Base interactions energy: -414.420 where: short stacking energy: -166.046 Base-Backbone interact. energy: 2.231 local terms energy: -179.316777 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -717.166025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.166025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.566025 (E_RNA) where: Base-Base interactions energy: -413.114 where: short stacking energy: -165.949 Base-Backbone interact. energy: 2.203 local terms energy: -176.655147 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -10.228 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -715.399184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.399184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.199184 (E_RNA) where: Base-Base interactions energy: -407.883 where: short stacking energy: -160.899 Base-Backbone interact. energy: 2.124 local terms energy: -176.439417 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -710.268224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.268224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.668224 (E_RNA) where: Base-Base interactions energy: -405.269 where: short stacking energy: -161.661 Base-Backbone interact. energy: 1.935 local terms energy: -177.333914 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -11.142 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: -129.600 (S_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: 348 Temperature: 1.150000 Total energy: -717.566932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.566932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.166932 (E_RNA) where: Base-Base interactions energy: -408.915 where: short stacking energy: -161.741 Base-Backbone interact. energy: 1.363 local terms energy: -178.615021 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: -131.400 (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: 348 Temperature: 1.200000 Total energy: -712.111949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.111949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.311949 (E_RNA) where: Base-Base interactions energy: -404.916 where: short stacking energy: -158.003 Base-Backbone interact. energy: 1.927 local terms energy: -181.323216 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: -127.800 (S_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: 348 Temperature: 1.250000 Total energy: -703.385143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.385143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.385143 (E_RNA) where: Base-Base interactions energy: -408.503 where: short stacking energy: -160.957 Base-Backbone interact. energy: 1.934 local terms energy: -170.816765 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -30.434 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: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -680.559281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.559281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.959281 (E_RNA) where: Base-Base interactions energy: -385.760 where: short stacking energy: -147.047 Base-Backbone interact. energy: 1.470 local terms energy: -166.669162 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: -129.600 (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: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -690.422945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.422945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.622945 (E_RNA) where: Base-Base interactions energy: -397.029 where: short stacking energy: -152.085 Base-Backbone interact. energy: 1.216 local terms energy: -166.809421 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -720.834023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.834023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.434023 (E_RNA) where: Base-Base interactions energy: -412.434 where: short stacking energy: -160.364 Base-Backbone interact. energy: 1.972 local terms energy: -178.971831 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -726.662410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.662410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.462410 (E_RNA) where: Base-Base interactions energy: -416.233 where: short stacking energy: -162.288 Base-Backbone interact. energy: 1.980 local terms energy: -179.210122 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: -133.200 (S_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: 349 Temperature: 1.000000 Total energy: -719.946006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.946006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.746006 (E_RNA) where: Base-Base interactions energy: -410.865 where: short stacking energy: -164.257 Base-Backbone interact. energy: 1.368 local terms energy: -177.248967 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -716.967076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.967076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.767076 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -159.833 Base-Backbone interact. energy: 2.357 local terms energy: -176.660926 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -704.887487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.887487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.087487 (E_RNA) where: Base-Base interactions energy: -404.162 where: short stacking energy: -159.966 Base-Backbone interact. energy: 1.993 local terms energy: -174.918301 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -715.105152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.105152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.705152 (E_RNA) where: Base-Base interactions energy: -408.978 where: short stacking energy: -164.906 Base-Backbone interact. energy: 1.793 local terms energy: -176.520613 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -705.843055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.843055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.443055 (E_RNA) where: Base-Base interactions energy: -403.704 where: short stacking energy: -153.877 Base-Backbone interact. energy: 1.304 local terms energy: -172.042597 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -7.997 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -701.761929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.761929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.161929 (E_RNA) where: Base-Base interactions energy: -403.815 where: short stacking energy: -157.795 Base-Backbone interact. energy: 0.473 local terms energy: -168.819891 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -689.343317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.343317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.343317 (E_RNA) where: Base-Base interactions energy: -394.381 where: short stacking energy: -152.775 Base-Backbone interact. energy: 1.838 local terms energy: -170.800407 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -703.711593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.711593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.111593 (E_RNA) where: Base-Base interactions energy: -401.384 where: short stacking energy: -156.258 Base-Backbone interact. energy: 1.849 local terms energy: -174.576814 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -730.541569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.541569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.341569 (E_RNA) where: Base-Base interactions energy: -416.657 where: short stacking energy: -164.120 Base-Backbone interact. energy: 0.594 local terms energy: -181.278453 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: -133.200 (S_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: 350 Temperature: 0.950000 Total energy: -715.889989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.889989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.689989 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -156.927 Base-Backbone interact. energy: 2.071 local terms energy: -172.999581 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: -133.200 (S_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: 350 Temperature: 1.000000 Total energy: -721.395771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.395771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.195771 (E_RNA) where: Base-Base interactions energy: -413.086 where: short stacking energy: -163.292 Base-Backbone interact. energy: 1.627 local terms energy: -176.736295 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -715.831457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.831457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.631457 (E_RNA) where: Base-Base interactions energy: -403.456 where: short stacking energy: -157.810 Base-Backbone interact. energy: 2.021 local terms energy: -181.196323 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -710.355454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.355454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.155454 (E_RNA) where: Base-Base interactions energy: -408.269 where: short stacking energy: -155.714 Base-Backbone interact. energy: 1.948 local terms energy: -170.834035 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: -133.200 (S_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: 350 Temperature: 1.150000 Total energy: -708.409917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.409917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.409917 (E_RNA) where: Base-Base interactions energy: -413.631 where: short stacking energy: -159.513 Base-Backbone interact. energy: 2.615 local terms energy: -171.393343 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -11.108 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -700.303324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.303324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.903324 (E_RNA) where: Base-Base interactions energy: -399.577 where: short stacking energy: -152.104 Base-Backbone interact. energy: 0.270 local terms energy: -169.595984 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -708.434822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.434822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.634822 (E_RNA) where: Base-Base interactions energy: -413.452 where: short stacking energy: -155.541 Base-Backbone interact. energy: 1.696 local terms energy: -168.878382 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -11.477 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -697.989177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.989177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.189177 (E_RNA) where: Base-Base interactions energy: -396.113 where: short stacking energy: -152.329 Base-Backbone interact. energy: 1.314 local terms energy: -175.390339 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -690.365625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.365625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.765625 (E_RNA) where: Base-Base interactions energy: -397.022 where: short stacking energy: -148.959 Base-Backbone interact. energy: 1.961 local terms energy: -165.704038 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -726.990251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.990251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.790251 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -163.249 Base-Backbone interact. energy: 1.906 local terms energy: -182.632304 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -726.085309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.085309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.885309 (E_RNA) where: Base-Base interactions energy: -416.267 where: short stacking energy: -166.449 Base-Backbone interact. energy: 1.980 local terms energy: -178.598385 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -720.140240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.140240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.940240 (E_RNA) where: Base-Base interactions energy: -408.679 where: short stacking energy: -164.483 Base-Backbone interact. energy: 2.102 local terms energy: -180.363805 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -714.643571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.643571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.443571 (E_RNA) where: Base-Base interactions energy: -409.465 where: short stacking energy: -163.656 Base-Backbone interact. energy: 1.472 local terms energy: -173.450181 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -709.739888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.739888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.139888 (E_RNA) where: Base-Base interactions energy: -407.415 where: short stacking energy: -160.827 Base-Backbone interact. energy: 1.951 local terms energy: -174.676312 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: -129.600 (S_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: 351 Temperature: 1.150000 Total energy: -706.485936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.485936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.685936 (E_RNA) where: Base-Base interactions energy: -412.446 where: short stacking energy: -160.799 Base-Backbone interact. energy: 1.607 local terms energy: -167.847396 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -10.109 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -695.925980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.925980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.725980 (E_RNA) where: Base-Base interactions energy: -394.788 where: short stacking energy: -145.345 Base-Backbone interact. energy: 1.919 local terms energy: -169.857154 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -697.214885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.214885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.214885 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -148.819 Base-Backbone interact. energy: -0.015 local terms energy: -168.413728 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -9.943 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -29.576 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: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -694.249360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.249360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.649360 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -154.222 Base-Backbone interact. energy: 1.353 local terms energy: -170.254956 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -697.059350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.059350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.459350 (E_RNA) where: Base-Base interactions energy: -399.413 where: short stacking energy: -155.039 Base-Backbone interact. energy: 3.477 local terms energy: -171.523382 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -727.015438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.015438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.815438 (E_RNA) where: Base-Base interactions energy: -412.160 where: short stacking energy: -163.859 Base-Backbone interact. energy: 1.864 local terms energy: -183.519842 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -720.283380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.283380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.683380 (E_RNA) where: Base-Base interactions energy: -412.670 where: short stacking energy: -160.791 Base-Backbone interact. energy: 1.374 local terms energy: -179.387300 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -707.845780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.845780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.445780 (E_RNA) where: Base-Base interactions energy: -409.561 where: short stacking energy: -163.539 Base-Backbone interact. energy: 1.824 local terms energy: -168.708598 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -703.843887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.843887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.243887 (E_RNA) where: Base-Base interactions energy: -404.500 where: short stacking energy: -157.053 Base-Backbone interact. energy: 1.985 local terms energy: -171.729290 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -713.868942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.868942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.668942 (E_RNA) where: Base-Base interactions energy: -407.211 where: short stacking energy: -159.018 Base-Backbone interact. energy: 1.851 local terms energy: -175.308316 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -9.104 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -697.272956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.272956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.472956 (E_RNA) where: Base-Base interactions energy: -397.115 where: short stacking energy: -152.070 Base-Backbone interact. energy: 0.671 local terms energy: -173.029247 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -695.709530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.709530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.909530 (E_RNA) where: Base-Base interactions energy: -402.292 where: short stacking energy: -154.123 Base-Backbone interact. energy: 0.030 local terms energy: -165.647610 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: -127.800 (S_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: 352 Temperature: 1.250000 Total energy: -695.068691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.068691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.268691 (E_RNA) where: Base-Base interactions energy: -400.750 where: short stacking energy: -161.499 Base-Backbone interact. energy: 1.978 local terms energy: -168.496764 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -695.703723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.703723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.703723 (E_RNA) where: Base-Base interactions energy: -401.324 where: short stacking energy: -161.301 Base-Backbone interact. energy: 1.586 local terms energy: -169.965358 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -10.889 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -44.081 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: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -701.629946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.629946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.229946 (E_RNA) where: Base-Base interactions energy: -395.499 where: short stacking energy: -148.978 Base-Backbone interact. energy: 1.718 local terms energy: -176.448960 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -724.007672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.007672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.807672 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -162.965 Base-Backbone interact. energy: 2.056 local terms energy: -181.810385 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: -133.200 (S_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: 353 Temperature: 0.950000 Total energy: -721.406146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.406146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.206146 (E_RNA) where: Base-Base interactions energy: -407.707 where: short stacking energy: -161.156 Base-Backbone interact. energy: 2.697 local terms energy: -183.196763 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: -133.200 (S_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: -720.689414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.689414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.889414 (E_RNA) where: Base-Base interactions energy: -418.515 where: short stacking energy: -160.631 Base-Backbone interact. energy: 1.890 local terms energy: -176.263759 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -712.973253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.973253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.773253 (E_RNA) where: Base-Base interactions energy: -402.642 where: short stacking energy: -156.263 Base-Backbone interact. energy: 2.002 local terms energy: -179.133171 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -704.184017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.184017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.384017 (E_RNA) where: Base-Base interactions energy: -401.536 where: short stacking energy: -157.629 Base-Backbone interact. energy: 0.934 local terms energy: -175.782059 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -10.747 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -699.177385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.177385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.177385 (E_RNA) where: Base-Base interactions energy: -404.916 where: short stacking energy: -155.261 Base-Backbone interact. energy: 2.131 local terms energy: -170.392326 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -28.955 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: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -703.732451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.732451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.532451 (E_RNA) where: Base-Base interactions energy: -405.907 where: short stacking energy: -158.487 Base-Backbone interact. energy: 2.099 local terms energy: -166.723760 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -10.869 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -692.852005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.852005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.852005 (E_RNA) where: Base-Base interactions energy: -396.131 where: short stacking energy: -147.499 Base-Backbone interact. energy: 2.093 local terms energy: -172.813730 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -42.165 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: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -693.496200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.496200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.896200 (E_RNA) where: Base-Base interactions energy: -399.103 where: short stacking energy: -158.413 Base-Backbone interact. energy: 2.176 local terms energy: -166.969343 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -8.989 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: -129.600 (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: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -698.310532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.310532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.110532 (E_RNA) where: Base-Base interactions energy: -394.964 where: short stacking energy: -151.713 Base-Backbone interact. energy: 1.748 local terms energy: -171.894370 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -10.796 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: -133.200 (S_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: 354 Temperature: 0.900000 Total energy: -720.668654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.668654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.468654 (E_RNA) where: Base-Base interactions energy: -410.733 where: short stacking energy: -159.829 Base-Backbone interact. energy: 1.694 local terms energy: -178.429734 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: -133.200 (S_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: 354 Temperature: 0.950000 Total energy: -724.909965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.909965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.709965 (E_RNA) where: Base-Base interactions energy: -416.867 where: short stacking energy: -165.620 Base-Backbone interact. energy: 3.012 local terms energy: -177.854817 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -721.601798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.601798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.201798 (E_RNA) where: Base-Base interactions energy: -408.877 where: short stacking energy: -158.781 Base-Backbone interact. energy: 2.142 local terms energy: -183.466917 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -719.562609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.562609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.562609 (E_RNA) where: Base-Base interactions energy: -420.599 where: short stacking energy: -152.230 Base-Backbone interact. energy: 1.942 local terms energy: -174.905505 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -45.229 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: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -703.571113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.571113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.771113 (E_RNA) where: Base-Base interactions energy: -404.849 where: short stacking energy: -158.666 Base-Backbone interact. energy: 1.242 local terms energy: -172.164089 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -692.333485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.333485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.333485 (E_RNA) where: Base-Base interactions energy: -400.898 where: short stacking energy: -153.339 Base-Backbone interact. energy: 2.065 local terms energy: -167.500661 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -41.988 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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -706.037321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.037321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.837321 (E_RNA) where: Base-Base interactions energy: -403.929 where: short stacking energy: -162.459 Base-Backbone interact. energy: 1.951 local terms energy: -170.859688 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -694.138379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.138379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.538379 (E_RNA) where: Base-Base interactions energy: -407.686 where: short stacking energy: -151.591 Base-Backbone interact. energy: 3.213 local terms energy: -160.065508 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -10.013 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -699.442934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.442934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.842934 (E_RNA) where: Base-Base interactions energy: -401.951 where: short stacking energy: -150.658 Base-Backbone interact. energy: 2.001 local terms energy: -169.892681 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -9.685 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -697.508041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.508041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.708041 (E_RNA) where: Base-Base interactions energy: -400.046 where: short stacking energy: -155.237 Base-Backbone interact. energy: 1.919 local terms energy: -171.581412 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -725.696709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.696709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.496709 (E_RNA) where: Base-Base interactions energy: -408.600 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.818 local terms energy: -183.078839 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: -133.200 (S_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: 355 Temperature: 0.950000 Total energy: -731.672128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.672128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.472128 (E_RNA) where: Base-Base interactions energy: -418.951 where: short stacking energy: -166.295 Base-Backbone interact. energy: 2.003 local terms energy: -181.524141 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -720.358558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.358558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.958558 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -153.158 Base-Backbone interact. energy: 1.442 local terms energy: -178.364841 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -9.980 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -711.079316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.079316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.679316 (E_RNA) where: Base-Base interactions energy: -411.140 where: short stacking energy: -166.352 Base-Backbone interact. energy: 2.044 local terms energy: -170.584042 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -9.422 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -710.252018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.252018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.452018 (E_RNA) where: Base-Base interactions energy: -408.407 where: short stacking energy: -157.285 Base-Backbone interact. energy: 1.883 local terms energy: -175.928145 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -700.703031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.703031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.103031 (E_RNA) where: Base-Base interactions energy: -402.026 where: short stacking energy: -156.245 Base-Backbone interact. energy: 1.593 local terms energy: -170.670490 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -11.335 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -701.368471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.368471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.168471 (E_RNA) where: Base-Base interactions energy: -399.498 where: short stacking energy: -158.506 Base-Backbone interact. energy: 4.444 local terms energy: -173.115338 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -10.851 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -696.866584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.866584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.066584 (E_RNA) where: Base-Base interactions energy: -394.224 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.446 local terms energy: -174.396173 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -692.524845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.524845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.524845 (E_RNA) where: Base-Base interactions energy: -399.298 where: short stacking energy: -150.886 Base-Backbone interact. energy: 2.026 local terms energy: -169.253052 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -41.205 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: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -690.161336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.161336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.361336 (E_RNA) where: Base-Base interactions energy: -400.020 where: short stacking energy: -156.952 Base-Backbone interact. energy: 0.489 local terms energy: -162.830450 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -6.777 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -728.364108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.364108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.164108 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -167.810 Base-Backbone interact. energy: 1.948 local terms energy: -177.069187 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -12.833 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: -133.200 (S_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: 356 Temperature: 0.950000 Total energy: -721.977446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.977446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.777446 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -164.173 Base-Backbone interact. energy: 1.985 local terms energy: -181.818176 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -719.026096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.026096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.826096 (E_RNA) where: Base-Base interactions energy: -406.700 where: short stacking energy: -158.206 Base-Backbone interact. energy: 0.474 local terms energy: -179.600199 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: -133.200 (S_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: 356 Temperature: 1.050000 Total energy: -718.195421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.195421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.995421 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -160.541 Base-Backbone interact. energy: 1.855 local terms energy: -177.158332 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -707.448867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.448867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.248867 (E_RNA) where: Base-Base interactions energy: -401.064 where: short stacking energy: -162.340 Base-Backbone interact. energy: 2.036 local terms energy: -175.221030 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: -133.200 (S_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: -701.826390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.826390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026390 (E_RNA) where: Base-Base interactions energy: -403.055 where: short stacking energy: -158.549 Base-Backbone interact. energy: 2.105 local terms energy: -173.076085 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -697.551742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.551742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.751742 (E_RNA) where: Base-Base interactions energy: -404.750 where: short stacking energy: -158.748 Base-Backbone interact. energy: 1.020 local terms energy: -166.021791 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -698.524838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.524838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.324838 (E_RNA) where: Base-Base interactions energy: -395.771 where: short stacking energy: -150.452 Base-Backbone interact. energy: 1.468 local terms energy: -171.021677 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -697.573477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.573477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.773477 (E_RNA) where: Base-Base interactions energy: -397.312 where: short stacking energy: -152.474 Base-Backbone interact. energy: 0.768 local terms energy: -173.229808 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -707.066082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.066082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.866082 (E_RNA) where: Base-Base interactions energy: -405.429 where: short stacking energy: -158.950 Base-Backbone interact. energy: 2.080 local terms energy: -170.516483 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -10.905 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: -133.200 (S_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: 357 Temperature: 0.900000 Total energy: -725.318289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.318289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.118289 (E_RNA) where: Base-Base interactions energy: -416.301 where: short stacking energy: -166.228 Base-Backbone interact. energy: 1.396 local terms energy: -177.213322 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -719.751141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.751141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.551141 (E_RNA) where: Base-Base interactions energy: -414.643 where: short stacking energy: -164.884 Base-Backbone interact. energy: 2.193 local terms energy: -174.101468 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -721.611102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.611102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.411102 (E_RNA) where: Base-Base interactions energy: -409.895 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.812 local terms energy: -177.704465 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: -133.200 (S_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: 357 Temperature: 1.050000 Total energy: -699.875700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.875700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.475700 (E_RNA) where: Base-Base interactions energy: -400.242 where: short stacking energy: -156.205 Base-Backbone interact. energy: 1.699 local terms energy: -169.932278 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -707.618114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.618114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.418114 (E_RNA) where: Base-Base interactions energy: -406.183 where: short stacking energy: -158.662 Base-Backbone interact. energy: 0.461 local terms energy: -168.696987 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -701.637627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.637627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.837627 (E_RNA) where: Base-Base interactions energy: -402.498 where: short stacking energy: -146.416 Base-Backbone interact. energy: 1.607 local terms energy: -172.946768 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -701.687571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.687571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.287571 (E_RNA) where: Base-Base interactions energy: -396.004 where: short stacking energy: -153.279 Base-Backbone interact. energy: 2.101 local terms energy: -176.384684 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -696.970733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.970733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.170733 (E_RNA) where: Base-Base interactions energy: -398.418 where: short stacking energy: -157.655 Base-Backbone interact. energy: 0.967 local terms energy: -171.719935 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -692.741209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.741209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.141209 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -155.020 Base-Backbone interact. energy: 4.270 local terms energy: -168.332475 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -700.875421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.875421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.675421 (E_RNA) where: Base-Base interactions energy: -399.198 where: short stacking energy: -153.184 Base-Backbone interact. energy: 1.910 local terms energy: -170.386862 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -720.014749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.014749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.014749 (E_RNA) where: Base-Base interactions energy: -426.658 where: short stacking energy: -160.524 Base-Backbone interact. energy: 2.509 local terms energy: -169.866317 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -715.727724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.727724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.327724 (E_RNA) where: Base-Base interactions energy: -406.612 where: short stacking energy: -163.800 Base-Backbone interact. energy: 1.950 local terms energy: -179.665640 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -712.260514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.260514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.060514 (E_RNA) where: Base-Base interactions energy: -405.535 where: short stacking energy: -162.490 Base-Backbone interact. energy: 2.019 local terms energy: -175.545141 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: -133.200 (S_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: 358 Temperature: 1.050000 Total energy: -707.594032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.594032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.194032 (E_RNA) where: Base-Base interactions energy: -403.327 where: short stacking energy: -158.477 Base-Backbone interact. energy: 1.888 local terms energy: -174.754525 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -711.989220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.989220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.389220 (E_RNA) where: Base-Base interactions energy: -412.849 where: short stacking energy: -157.572 Base-Backbone interact. energy: 1.923 local terms energy: -171.463241 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -11.347 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -717.500956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.500956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.300956 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -167.794 Base-Backbone interact. energy: 3.695 local terms energy: -174.982342 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: -133.200 (S_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: 358 Temperature: 1.200000 Total energy: -706.007495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.007495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.407495 (E_RNA) where: Base-Base interactions energy: -404.690 where: short stacking energy: -160.863 Base-Backbone interact. energy: 2.002 local terms energy: -173.719711 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -695.619951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.619951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.419951 (E_RNA) where: Base-Base interactions energy: -401.923 where: short stacking energy: -160.373 Base-Backbone interact. energy: 1.053 local terms energy: -170.549638 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -696.846372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.846372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.646372 (E_RNA) where: Base-Base interactions energy: -399.152 where: short stacking energy: -152.394 Base-Backbone interact. energy: 2.074 local terms energy: -166.567665 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -11.379 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -691.029499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.029499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229499 (E_RNA) where: Base-Base interactions energy: -398.680 where: short stacking energy: -151.381 Base-Backbone interact. energy: 1.371 local terms energy: -165.919554 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -723.404808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.404808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.404808 (E_RNA) where: Base-Base interactions energy: -422.945 where: short stacking energy: -158.483 Base-Backbone interact. energy: 2.020 local terms energy: -176.480219 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -712.630047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.630047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.230047 (E_RNA) where: Base-Base interactions energy: -408.471 where: short stacking energy: -164.177 Base-Backbone interact. energy: 2.817 local terms energy: -175.576056 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -716.961180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.961180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.761180 (E_RNA) where: Base-Base interactions energy: -408.769 where: short stacking energy: -158.888 Base-Backbone interact. energy: 2.024 local terms energy: -177.016279 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: -133.200 (S_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: 359 Temperature: 1.050000 Total energy: -722.681385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.681385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.481385 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -162.624 Base-Backbone interact. energy: 1.198 local terms energy: -174.505606 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -9.989 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -712.244811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.244811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.044811 (E_RNA) where: Base-Base interactions energy: -403.387 where: short stacking energy: -163.345 Base-Backbone interact. energy: 1.873 local terms energy: -177.530036 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: -133.200 (S_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: 359 Temperature: 1.150000 Total energy: -718.676175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.676175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.476175 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -164.348 Base-Backbone interact. energy: 1.491 local terms energy: -175.675391 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -11.086 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -712.919759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.919759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.719759 (E_RNA) where: Base-Base interactions energy: -410.793 where: short stacking energy: -164.518 Base-Backbone interact. energy: 1.988 local terms energy: -170.914540 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -701.035713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.035713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.635713 (E_RNA) where: Base-Base interactions energy: -406.614 where: short stacking energy: -154.354 Base-Backbone interact. energy: 1.370 local terms energy: -164.391628 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -9.914 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -699.739927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.739927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.739927 (E_RNA) where: Base-Base interactions energy: -404.018 where: short stacking energy: -151.591 Base-Backbone interact. energy: 2.146 local terms energy: -171.868172 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -26.277 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -692.767508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.767508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.967508 (E_RNA) where: Base-Base interactions energy: -396.289 where: short stacking energy: -156.957 Base-Backbone interact. energy: 2.251 local terms energy: -170.929473 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -725.196153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.196153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.996153 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -165.586 Base-Backbone interact. energy: 2.020 local terms energy: -178.326179 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -719.921030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.921030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.121030 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -163.625 Base-Backbone interact. energy: 2.330 local terms energy: -172.816316 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -720.708027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.708027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.308027 (E_RNA) where: Base-Base interactions energy: -410.810 where: short stacking energy: -166.373 Base-Backbone interact. energy: 0.259 local terms energy: -178.757817 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -706.350291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.350291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.750291 (E_RNA) where: Base-Base interactions energy: -404.621 where: short stacking energy: -162.720 Base-Backbone interact. energy: 1.966 local terms energy: -174.095070 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -10.536 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -709.755424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.755424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.355424 (E_RNA) where: Base-Base interactions energy: -404.260 where: short stacking energy: -159.910 Base-Backbone interact. energy: 2.041 local terms energy: -176.136285 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -697.778706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.778706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.978706 (E_RNA) where: Base-Base interactions energy: -396.757 where: short stacking energy: -152.161 Base-Backbone interact. energy: -1.110 local terms energy: -172.111476 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -697.990869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.990869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.590869 (E_RNA) where: Base-Base interactions energy: -400.322 where: short stacking energy: -150.503 Base-Backbone interact. energy: 1.960 local terms energy: -168.229289 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -709.121173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.121173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.921173 (E_RNA) where: Base-Base interactions energy: -406.519 where: short stacking energy: -160.569 Base-Backbone interact. energy: 0.595 local terms energy: -169.997546 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -9.552 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: -133.200 (S_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: -700.946312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.946312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.346312 (E_RNA) where: Base-Base interactions energy: -406.241 where: short stacking energy: -157.002 Base-Backbone interact. energy: 0.287 local terms energy: -165.392388 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -10.237 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: -129.600 (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: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -689.366556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.366556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.366556 (E_RNA) where: Base-Base interactions energy: -392.994 where: short stacking energy: -149.737 Base-Backbone interact. energy: 1.877 local terms energy: -172.249510 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -41.304 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: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -722.398872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.398872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.198872 (E_RNA) where: Base-Base interactions energy: -412.170 where: short stacking energy: -161.257 Base-Backbone interact. energy: 1.549 local terms energy: -178.578197 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -722.964069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.964069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.764069 (E_RNA) where: Base-Base interactions energy: -415.557 where: short stacking energy: -167.621 Base-Backbone interact. energy: 2.160 local terms energy: -176.366748 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -717.212452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.212452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.012452 (E_RNA) where: Base-Base interactions energy: -407.778 where: short stacking energy: -160.091 Base-Backbone interact. energy: 2.148 local terms energy: -178.381685 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: -133.200 (S_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: 361 Temperature: 1.050000 Total energy: -708.944298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.944298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.344298 (E_RNA) where: Base-Base interactions energy: -407.596 where: short stacking energy: -162.522 Base-Backbone interact. energy: 2.039 local terms energy: -173.787191 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -703.785253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.785253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.785253 (E_RNA) where: Base-Base interactions energy: -405.327 where: short stacking energy: -151.818 Base-Backbone interact. energy: 0.807 local terms energy: -173.264410 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -27.733 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: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -711.283171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.283171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.083171 (E_RNA) where: Base-Base interactions energy: -409.013 where: short stacking energy: -163.818 Base-Backbone interact. energy: 1.965 local terms energy: -171.035478 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -715.366449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.366449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.166449 (E_RNA) where: Base-Base interactions energy: -407.642 where: short stacking energy: -159.962 Base-Backbone interact. energy: 1.628 local terms energy: -176.151796 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -10.986 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: -133.200 (S_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: -710.409580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.409580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.209580 (E_RNA) where: Base-Base interactions energy: -407.154 where: short stacking energy: -153.446 Base-Backbone interact. energy: 2.790 local terms energy: -172.845956 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -9.983 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -705.682968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.682968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.282968 (E_RNA) where: Base-Base interactions energy: -404.740 where: short stacking energy: -160.609 Base-Backbone interact. energy: 1.948 local terms energy: -171.490469 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -10.532 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -697.001677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.001677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.801677 (E_RNA) where: Base-Base interactions energy: -400.448 where: short stacking energy: -151.793 Base-Backbone interact. energy: 1.626 local terms energy: -164.979914 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -9.268 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: -133.200 (S_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: 362 Temperature: 0.900000 Total energy: -722.115614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.115614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.915614 (E_RNA) where: Base-Base interactions energy: -409.661 where: short stacking energy: -165.954 Base-Backbone interact. energy: 2.128 local terms energy: -181.382868 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -721.287175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.287175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.087175 (E_RNA) where: Base-Base interactions energy: -410.995 where: short stacking energy: -165.652 Base-Backbone interact. energy: 2.034 local terms energy: -179.125846 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: -133.200 (S_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: -721.365349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.365349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.965349 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -164.449 Base-Backbone interact. energy: 1.844 local terms energy: -178.360570 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -720.409917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.409917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.209917 (E_RNA) where: Base-Base interactions energy: -416.091 where: short stacking energy: -166.208 Base-Backbone interact. energy: 1.331 local terms energy: -172.450129 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -705.136578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.136578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.736578 (E_RNA) where: Base-Base interactions energy: -398.899 where: short stacking energy: -161.333 Base-Backbone interact. energy: 2.195 local terms energy: -177.033322 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -708.036771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.036771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.836771 (E_RNA) where: Base-Base interactions energy: -403.514 where: short stacking energy: -156.631 Base-Backbone interact. energy: 2.000 local terms energy: -173.322565 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: -133.200 (S_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: -699.974228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.974228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.174228 (E_RNA) where: Base-Base interactions energy: -399.967 where: short stacking energy: -160.954 Base-Backbone interact. energy: 2.157 local terms energy: -174.364371 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -705.487126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.487126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.887126 (E_RNA) where: Base-Base interactions energy: -402.940 where: short stacking energy: -158.088 Base-Backbone interact. energy: 1.024 local terms energy: -173.971531 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: -129.600 (S_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: -688.954854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.954854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.154854 (E_RNA) where: Base-Base interactions energy: -396.406 where: short stacking energy: -149.954 Base-Backbone interact. energy: 1.561 local terms energy: -166.309965 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -700.684179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.684179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.484179 (E_RNA) where: Base-Base interactions energy: -399.830 where: short stacking energy: -148.759 Base-Backbone interact. energy: 1.982 local terms energy: -169.636750 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: -133.200 (S_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: 363 Temperature: 0.900000 Total energy: -725.894618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.894618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.694618 (E_RNA) where: Base-Base interactions energy: -416.675 where: short stacking energy: -165.498 Base-Backbone interact. energy: 2.044 local terms energy: -178.063295 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: -133.200 (S_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: -717.015834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.015834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.815834 (E_RNA) where: Base-Base interactions energy: -408.587 where: short stacking energy: -162.206 Base-Backbone interact. energy: 1.916 local terms energy: -177.145600 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -713.300939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.300939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.100939 (E_RNA) where: Base-Base interactions energy: -407.462 where: short stacking energy: -162.796 Base-Backbone interact. energy: 1.973 local terms energy: -174.611308 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -9.155 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -709.957944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.957944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.557944 (E_RNA) where: Base-Base interactions energy: -401.615 where: short stacking energy: -160.904 Base-Backbone interact. energy: 2.122 local terms energy: -179.064324 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -708.022728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.022728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.222728 (E_RNA) where: Base-Base interactions energy: -408.771 where: short stacking energy: -164.897 Base-Backbone interact. energy: 1.887 local terms energy: -173.338543 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: -127.800 (S_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: -707.375759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.375759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.175759 (E_RNA) where: Base-Base interactions energy: -400.823 where: short stacking energy: -159.830 Base-Backbone interact. energy: 1.495 local terms energy: -174.847721 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -695.010887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.010887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.210887 (E_RNA) where: Base-Base interactions energy: -406.043 where: short stacking energy: -154.405 Base-Backbone interact. energy: 1.584 local terms energy: -162.752325 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -7.532 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: -127.800 (S_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: -704.106296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.106296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.306296 (E_RNA) where: Base-Base interactions energy: -404.206 where: short stacking energy: -153.504 Base-Backbone interact. energy: 2.139 local terms energy: -174.238850 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -699.277571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.277571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.877571 (E_RNA) where: Base-Base interactions energy: -399.720 where: short stacking energy: -149.924 Base-Backbone interact. energy: 2.118 local terms energy: -170.276331 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -707.898701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.898701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.698701 (E_RNA) where: Base-Base interactions energy: -410.184 where: short stacking energy: -159.505 Base-Backbone interact. energy: 2.037 local terms energy: -166.552124 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -9.632 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: -133.200 (S_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: 364 Temperature: 0.900000 Total energy: -721.139333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.139333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.939333 (E_RNA) where: Base-Base interactions energy: -414.146 where: short stacking energy: -163.221 Base-Backbone interact. energy: 1.957 local terms energy: -175.750144 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -721.357526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.357526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.157526 (E_RNA) where: Base-Base interactions energy: -410.788 where: short stacking energy: -162.091 Base-Backbone interact. energy: 2.019 local terms energy: -179.388424 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -713.462336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.462336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.862336 (E_RNA) where: Base-Base interactions energy: -409.890 where: short stacking energy: -164.201 Base-Backbone interact. energy: 0.906 local terms energy: -174.878248 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -710.965316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.965316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.565316 (E_RNA) where: Base-Base interactions energy: -406.565 where: short stacking energy: -159.704 Base-Backbone interact. energy: 2.444 local terms energy: -175.443853 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -712.652858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.652858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.452858 (E_RNA) where: Base-Base interactions energy: -408.155 where: short stacking energy: -158.230 Base-Backbone interact. energy: 2.101 local terms energy: -173.397936 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: -133.200 (S_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: 364 Temperature: 1.150000 Total energy: -702.151049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.151049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.351049 (E_RNA) where: Base-Base interactions energy: -403.351 where: short stacking energy: -156.149 Base-Backbone interact. energy: 3.730 local terms energy: -174.730539 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -694.414777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.414777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.814777 (E_RNA) where: Base-Base interactions energy: -398.913 where: short stacking energy: -153.924 Base-Backbone interact. energy: 2.080 local terms energy: -167.982200 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -698.575820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.575820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.375820 (E_RNA) where: Base-Base interactions energy: -395.727 where: short stacking energy: -153.727 Base-Backbone interact. energy: 1.897 local terms energy: -171.545676 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -694.404295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.404295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.004295 (E_RNA) where: Base-Base interactions energy: -393.138 where: short stacking energy: -154.287 Base-Backbone interact. energy: 1.962 local terms energy: -171.828003 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -11.042 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -692.923658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.923658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.323658 (E_RNA) where: Base-Base interactions energy: -396.179 where: short stacking energy: -154.500 Base-Backbone interact. energy: 1.908 local terms energy: -169.052619 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -714.443377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.443377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.243377 (E_RNA) where: Base-Base interactions energy: -411.861 where: short stacking energy: -160.048 Base-Backbone interact. energy: 2.102 local terms energy: -171.484978 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -11.265 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -717.433971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.433971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.033971 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -166.742 Base-Backbone interact. energy: 2.112 local terms energy: -177.739043 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: -131.400 (S_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: 365 Temperature: 1.000000 Total energy: -716.166115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.166115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.966115 (E_RNA) where: Base-Base interactions energy: -407.119 where: short stacking energy: -160.262 Base-Backbone interact. energy: 2.146 local terms energy: -177.993195 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: -133.200 (S_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: -719.469029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.469029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.069029 (E_RNA) where: Base-Base interactions energy: -410.908 where: short stacking energy: -167.265 Base-Backbone interact. energy: 2.008 local terms energy: -179.169324 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -715.708733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.708733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508733 (E_RNA) where: Base-Base interactions energy: -406.456 where: short stacking energy: -159.025 Base-Backbone interact. energy: 2.003 local terms energy: -178.056117 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: -133.200 (S_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: 365 Temperature: 1.150000 Total energy: -707.129100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.129100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.929100 (E_RNA) where: Base-Base interactions energy: -408.116 where: short stacking energy: -159.306 Base-Backbone interact. energy: 2.126 local terms energy: -167.939479 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: -133.200 (S_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: 365 Temperature: 1.200000 Total energy: -703.254552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.254552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.054552 (E_RNA) where: Base-Base interactions energy: -405.298 where: short stacking energy: -158.098 Base-Backbone interact. energy: 2.139 local terms energy: -166.895043 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -8.602 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -710.255562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.255562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.855562 (E_RNA) where: Base-Base interactions energy: -402.942 where: short stacking energy: -153.746 Base-Backbone interact. energy: 2.082 local terms energy: -177.995519 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -697.987110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.987110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.587110 (E_RNA) where: Base-Base interactions energy: -402.918 where: short stacking energy: -158.917 Base-Backbone interact. energy: 1.890 local terms energy: -165.558655 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -690.344043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.344043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.544043 (E_RNA) where: Base-Base interactions energy: -393.097 where: short stacking energy: -156.574 Base-Backbone interact. energy: 1.036 local terms energy: -170.483141 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -728.093783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.093783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.893783 (E_RNA) where: Base-Base interactions energy: -418.751 where: short stacking energy: -166.759 Base-Backbone interact. energy: 1.947 local terms energy: -178.089526 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: -133.200 (S_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: 366 Temperature: 0.950000 Total energy: -705.721822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.721822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.921822 (E_RNA) where: Base-Base interactions energy: -406.365 where: short stacking energy: -157.649 Base-Backbone interact. energy: 2.015 local terms energy: -173.572049 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -718.047403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.047403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.847403 (E_RNA) where: Base-Base interactions energy: -408.459 where: short stacking energy: -163.568 Base-Backbone interact. energy: 1.655 local terms energy: -178.043589 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: -133.200 (S_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: 366 Temperature: 1.050000 Total energy: -718.165333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.165333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.965333 (E_RNA) where: Base-Base interactions energy: -404.351 where: short stacking energy: -159.195 Base-Backbone interact. energy: 2.044 local terms energy: -182.658451 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -708.224189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.224189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.024189 (E_RNA) where: Base-Base interactions energy: -404.066 where: short stacking energy: -151.211 Base-Backbone interact. energy: 2.035 local terms energy: -172.992732 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: -133.200 (S_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: 366 Temperature: 1.150000 Total energy: -706.580220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.580220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.780220 (E_RNA) where: Base-Base interactions energy: -407.228 where: short stacking energy: -161.195 Base-Backbone interact. energy: 3.107 local terms energy: -174.658804 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -702.606351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.606351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.006351 (E_RNA) where: Base-Base interactions energy: -403.614 where: short stacking energy: -152.537 Base-Backbone interact. energy: 2.111 local terms energy: -171.503316 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -702.640097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.640097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.440097 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -157.686 Base-Backbone interact. energy: 2.137 local terms energy: -168.161964 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -696.252223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.252223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.452223 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -154.345 Base-Backbone interact. energy: 1.218 local terms energy: -170.255376 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: -127.800 (S_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: 366 Temperature: 1.350000 Total energy: -688.908440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.908440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.108440 (E_RNA) where: Base-Base interactions energy: -391.281 where: short stacking energy: -151.646 Base-Backbone interact. energy: 2.027 local terms energy: -171.853871 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -726.627847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.627847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.427847 (E_RNA) where: Base-Base interactions energy: -413.846 where: short stacking energy: -166.694 Base-Backbone interact. energy: 1.853 local terms energy: -181.434158 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -715.885061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.885061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.685061 (E_RNA) where: Base-Base interactions energy: -410.507 where: short stacking energy: -162.976 Base-Backbone interact. energy: 1.693 local terms energy: -173.870646 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -717.185973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.185973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.985973 (E_RNA) where: Base-Base interactions energy: -403.050 where: short stacking energy: -157.297 Base-Backbone interact. energy: 1.997 local terms energy: -182.933663 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -714.575897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.575897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.375897 (E_RNA) where: Base-Base interactions energy: -407.027 where: short stacking energy: -159.619 Base-Backbone interact. energy: 2.075 local terms energy: -176.423394 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: -133.200 (S_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: 367 Temperature: 1.100000 Total energy: -714.692267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.692267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.492267 (E_RNA) where: Base-Base interactions energy: -409.799 where: short stacking energy: -165.167 Base-Backbone interact. energy: 2.056 local terms energy: -173.749984 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -9.845 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -716.263524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.263524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.063524 (E_RNA) where: Base-Base interactions energy: -412.390 where: short stacking energy: -163.034 Base-Backbone interact. energy: 2.041 local terms energy: -172.714525 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -11.369 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: -133.200 (S_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: 367 Temperature: 1.200000 Total energy: -712.202176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.202176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.802176 (E_RNA) where: Base-Base interactions energy: -408.827 where: short stacking energy: -155.457 Base-Backbone interact. energy: 1.857 local terms energy: -173.832366 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -695.078866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.078866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.278866 (E_RNA) where: Base-Base interactions energy: -395.967 where: short stacking energy: -155.949 Base-Backbone interact. energy: 1.379 local terms energy: -172.690674 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -697.673036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.673036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.673036 (E_RNA) where: Base-Base interactions energy: -399.249 where: short stacking energy: -151.472 Base-Backbone interact. energy: 2.082 local terms energy: -174.505294 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -30.587 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: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -693.118705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.118705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.118705 (E_RNA) where: Base-Base interactions energy: -395.339 where: short stacking energy: -151.623 Base-Backbone interact. energy: 2.308 local terms energy: -174.087923 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -725.978158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.978158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.778158 (E_RNA) where: Base-Base interactions energy: -413.338 where: short stacking energy: -163.292 Base-Backbone interact. energy: 1.954 local terms energy: -181.393780 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -722.713595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.713595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.513595 (E_RNA) where: Base-Base interactions energy: -411.725 where: short stacking energy: -161.579 Base-Backbone interact. energy: 1.644 local terms energy: -179.432077 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -719.591639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.591639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.391639 (E_RNA) where: Base-Base interactions energy: -410.760 where: short stacking energy: -161.012 Base-Backbone interact. energy: 2.651 local terms energy: -178.282962 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -723.019393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.019393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.819393 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -165.253 Base-Backbone interact. energy: 2.014 local terms energy: -176.092521 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -714.707282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.707282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.507282 (E_RNA) where: Base-Base interactions energy: -407.779 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.023 local terms energy: -173.705180 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: -133.200 (S_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: 368 Temperature: 1.150000 Total energy: -699.562876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.562876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.762876 (E_RNA) where: Base-Base interactions energy: -400.491 where: short stacking energy: -155.822 Base-Backbone interact. energy: 2.117 local terms energy: -173.388638 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -704.895523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.895523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.095523 (E_RNA) where: Base-Base interactions energy: -401.787 where: short stacking energy: -161.486 Base-Backbone interact. energy: 2.298 local terms energy: -177.606394 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: -127.800 (S_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: 368 Temperature: 1.250000 Total energy: -708.460436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.460436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.260436 (E_RNA) where: Base-Base interactions energy: -404.184 where: short stacking energy: -152.853 Base-Backbone interact. energy: 2.057 local terms energy: -173.133387 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -702.872672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.872672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.672672 (E_RNA) where: Base-Base interactions energy: -404.630 where: short stacking energy: -154.865 Base-Backbone interact. energy: 2.070 local terms energy: -167.112685 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: -133.200 (S_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: 368 Temperature: 1.350000 Total energy: -691.146028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.146028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.146028 (E_RNA) where: Base-Base interactions energy: -399.212 where: short stacking energy: -157.523 Base-Backbone interact. energy: 3.659 local terms energy: -169.593297 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -45.188 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: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -715.138190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.138190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.938190 (E_RNA) where: Base-Base interactions energy: -406.006 where: short stacking energy: -161.785 Base-Backbone interact. energy: 1.748 local terms energy: -177.680471 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -725.869695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.869695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.669695 (E_RNA) where: Base-Base interactions energy: -414.541 where: short stacking energy: -163.884 Base-Backbone interact. energy: 3.008 local terms energy: -181.136054 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -728.554620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.554620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.354620 (E_RNA) where: Base-Base interactions energy: -415.843 where: short stacking energy: -166.471 Base-Backbone interact. energy: 2.022 local terms energy: -181.533144 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -723.282430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.282430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.882430 (E_RNA) where: Base-Base interactions energy: -414.673 where: short stacking energy: -166.454 Base-Backbone interact. energy: 2.041 local terms energy: -179.250593 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -711.813175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.813175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.813175 (E_RNA) where: Base-Base interactions energy: -409.052 where: short stacking energy: -163.617 Base-Backbone interact. energy: 1.981 local terms energy: -178.742339 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -711.843316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.843316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.443316 (E_RNA) where: Base-Base interactions energy: -406.976 where: short stacking energy: -162.920 Base-Backbone interact. energy: 2.138 local terms energy: -175.605215 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -696.545588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.545588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.745588 (E_RNA) where: Base-Base interactions energy: -396.443 where: short stacking energy: -155.793 Base-Backbone interact. energy: 2.165 local terms energy: -174.467355 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -694.667912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.667912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.667912 (E_RNA) where: Base-Base interactions energy: -394.828 where: short stacking energy: -150.624 Base-Backbone interact. energy: 1.233 local terms energy: -175.072543 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -9.933 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -26.640 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: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -709.046863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.046863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646863 (E_RNA) where: Base-Base interactions energy: -409.171 where: short stacking energy: -158.911 Base-Backbone interact. energy: 2.112 local terms energy: -170.588307 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: -131.400 (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: 369 Temperature: 1.350000 Total energy: -698.583001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.583001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.183001 (E_RNA) where: Base-Base interactions energy: -397.444 where: short stacking energy: -150.679 Base-Backbone interact. energy: 2.451 local terms energy: -172.189983 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -728.708286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.708286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.508286 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -168.352 Base-Backbone interact. energy: 2.967 local terms energy: -180.575834 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -721.933962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.933962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.733962 (E_RNA) where: Base-Base interactions energy: -413.900 where: short stacking energy: -162.086 Base-Backbone interact. energy: 1.880 local terms energy: -176.714532 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -10.942 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -719.353622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.353622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.153622 (E_RNA) where: Base-Base interactions energy: -410.791 where: short stacking energy: -161.809 Base-Backbone interact. energy: 2.018 local terms energy: -177.380447 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -719.915247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.915247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.515247 (E_RNA) where: Base-Base interactions energy: -406.879 where: short stacking energy: -160.949 Base-Backbone interact. energy: 1.731 local terms energy: -183.367678 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -711.132048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.132048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.932048 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -161.632 Base-Backbone interact. energy: 2.005 local terms energy: -176.173324 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -707.461211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.461211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.261211 (E_RNA) where: Base-Base interactions energy: -407.193 where: short stacking energy: -158.978 Base-Backbone interact. energy: 2.018 local terms energy: -169.086631 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -697.351100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.351100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351100 (E_RNA) where: Base-Base interactions energy: -404.571 where: short stacking energy: -160.500 Base-Backbone interact. energy: 1.233 local terms energy: -168.013316 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -44.372 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: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -695.661246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.661246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.661246 (E_RNA) where: Base-Base interactions energy: -397.146 where: short stacking energy: -155.130 Base-Backbone interact. energy: 1.106 local terms energy: -173.620782 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -30.120 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: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -692.087828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.087828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.487828 (E_RNA) where: Base-Base interactions energy: -391.558 where: short stacking energy: -152.379 Base-Backbone interact. energy: 2.005 local terms energy: -172.935107 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: -129.600 (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: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -703.981197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.981197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.781197 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -159.577 Base-Backbone interact. energy: 1.017 local terms energy: -159.186988 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -9.104 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -722.468436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.468436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.268436 (E_RNA) where: Base-Base interactions energy: -414.249 where: short stacking energy: -149.968 Base-Backbone interact. energy: 0.939 local terms energy: -175.958055 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: -133.200 (S_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: 371 Temperature: 0.950000 Total energy: -724.456871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.456871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.056871 (E_RNA) where: Base-Base interactions energy: -418.915 where: short stacking energy: -160.101 Base-Backbone interact. energy: 2.086 local terms energy: -176.228106 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -717.320851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.320851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.120851 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -163.008 Base-Backbone interact. energy: 1.925 local terms energy: -176.943733 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: -133.200 (S_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: 371 Temperature: 1.050000 Total energy: -700.765864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.765864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.765864 (E_RNA) where: Base-Base interactions energy: -398.371 where: short stacking energy: -154.822 Base-Backbone interact. energy: 1.104 local terms energy: -177.499019 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -720.518816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.518816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.318816 (E_RNA) where: Base-Base interactions energy: -412.071 where: short stacking energy: -162.279 Base-Backbone interact. energy: 1.989 local terms energy: -177.236210 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -705.521631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.521631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.921631 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -159.830 Base-Backbone interact. energy: 3.065 local terms energy: -170.498144 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -702.943704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.943704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.543704 (E_RNA) where: Base-Base interactions energy: -402.816 where: short stacking energy: -156.980 Base-Backbone interact. energy: 1.958 local terms energy: -170.685754 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -705.917598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.917598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.517598 (E_RNA) where: Base-Base interactions energy: -400.536 where: short stacking energy: -159.949 Base-Backbone interact. energy: 1.552 local terms energy: -175.532992 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -693.900580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.900580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.900580 (E_RNA) where: Base-Base interactions energy: -399.769 where: short stacking energy: -157.464 Base-Backbone interact. energy: 1.381 local terms energy: -169.512853 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -689.082496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.082496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.082496 (E_RNA) where: Base-Base interactions energy: -395.464 where: short stacking energy: -151.113 Base-Backbone interact. energy: 1.904 local terms energy: -169.523057 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -724.536199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.536199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.336199 (E_RNA) where: Base-Base interactions energy: -414.674 where: short stacking energy: -165.882 Base-Backbone interact. energy: 1.164 local terms energy: -177.826055 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -715.138914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.138914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.938914 (E_RNA) where: Base-Base interactions energy: -410.320 where: short stacking energy: -160.253 Base-Backbone interact. energy: 1.953 local terms energy: -173.571589 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -10.064 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: -133.200 (S_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: 372 Temperature: 1.000000 Total energy: -704.208382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.208382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.608382 (E_RNA) where: Base-Base interactions energy: -403.270 where: short stacking energy: -153.387 Base-Backbone interact. energy: 0.465 local terms energy: -171.803756 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -10.473 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -716.895754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.895754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.695754 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -162.261 Base-Backbone interact. energy: 2.712 local terms energy: -178.417274 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -722.693890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.693890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.293890 (E_RNA) where: Base-Base interactions energy: -411.816 where: short stacking energy: -165.125 Base-Backbone interact. energy: 1.952 local terms energy: -181.430053 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -700.072440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.072440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.272440 (E_RNA) where: Base-Base interactions energy: -397.964 where: short stacking energy: -158.271 Base-Backbone interact. energy: 2.146 local terms energy: -176.454002 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -702.426475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.426475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.826475 (E_RNA) where: Base-Base interactions energy: -402.377 where: short stacking energy: -158.177 Base-Backbone interact. energy: 2.102 local terms energy: -172.551413 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -12.080 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -702.489847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.489847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.889847 (E_RNA) where: Base-Base interactions energy: -404.822 where: short stacking energy: -164.136 Base-Backbone interact. energy: 1.747 local terms energy: -169.814729 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -12.161 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: -129.600 (S_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: 372 Temperature: 1.300000 Total energy: -707.343668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.343668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.143668 (E_RNA) where: Base-Base interactions energy: -402.493 where: short stacking energy: -156.569 Base-Backbone interact. energy: 2.838 local terms energy: -174.488610 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -689.294112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.294112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.294112 (E_RNA) where: Base-Base interactions energy: -395.682 where: short stacking energy: -156.329 Base-Backbone interact. energy: 2.154 local terms energy: -169.765593 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -11.173 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -50.584 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: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -729.369299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.369299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.169299 (E_RNA) where: Base-Base interactions energy: -417.705 where: short stacking energy: -166.357 Base-Backbone interact. energy: 0.751 local terms energy: -179.215397 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -719.897201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.897201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.697201 (E_RNA) where: Base-Base interactions energy: -411.983 where: short stacking energy: -165.323 Base-Backbone interact. energy: 1.690 local terms energy: -176.404142 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: -133.200 (S_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: 373 Temperature: 1.000000 Total energy: -715.177361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.177361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.977361 (E_RNA) where: Base-Base interactions energy: -407.041 where: short stacking energy: -163.013 Base-Backbone interact. energy: 2.632 local terms energy: -177.567876 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: -133.200 (S_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: -719.934916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.934916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.534916 (E_RNA) where: Base-Base interactions energy: -410.628 where: short stacking energy: -162.412 Base-Backbone interact. energy: 1.892 local terms energy: -179.799040 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -707.730116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.730116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.730116 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -155.580 Base-Backbone interact. energy: 2.216 local terms energy: -176.513801 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -28.132 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: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -712.539843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.539843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.139843 (E_RNA) where: Base-Base interactions energy: -402.611 where: short stacking energy: -158.964 Base-Backbone interact. energy: 2.078 local terms energy: -180.607265 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: -131.400 (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: 373 Temperature: 1.200000 Total energy: -705.974165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.974165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.774165 (E_RNA) where: Base-Base interactions energy: -402.893 where: short stacking energy: -153.158 Base-Backbone interact. energy: 1.525 local terms energy: -171.406438 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: -133.200 (S_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: 373 Temperature: 1.250000 Total energy: -704.480189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.480189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280189 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -150.403 Base-Backbone interact. energy: 1.712 local terms energy: -175.339175 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -688.640074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.640074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.840074 (E_RNA) where: Base-Base interactions energy: -401.530 where: short stacking energy: -151.133 Base-Backbone interact. energy: 2.105 local terms energy: -161.415422 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -10.587 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -693.876838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.876838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.276838 (E_RNA) where: Base-Base interactions energy: -399.378 where: short stacking energy: -155.387 Base-Backbone interact. energy: 4.807 local terms energy: -169.705472 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -723.923256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.923256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523256 (E_RNA) where: Base-Base interactions energy: -412.037 where: short stacking energy: -165.505 Base-Backbone interact. energy: 1.987 local terms energy: -182.473125 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -727.420020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.420020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.220020 (E_RNA) where: Base-Base interactions energy: -420.199 where: short stacking energy: -166.436 Base-Backbone interact. energy: 2.060 local terms energy: -176.080873 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -712.814498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.814498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.214498 (E_RNA) where: Base-Base interactions energy: -407.810 where: short stacking energy: -160.989 Base-Backbone interact. energy: 0.025 local terms energy: -175.429531 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -11.790 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -713.596771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.596771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.796771 (E_RNA) where: Base-Base interactions energy: -413.723 where: short stacking energy: -164.907 Base-Backbone interact. energy: 0.204 local terms energy: -172.277586 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -709.791130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.791130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.391130 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -158.596 Base-Backbone interact. energy: 1.791 local terms energy: -173.601612 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -695.760605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.760605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.360605 (E_RNA) where: Base-Base interactions energy: -393.831 where: short stacking energy: -153.185 Base-Backbone interact. energy: 2.064 local terms energy: -172.593785 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -705.441349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.441349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.041349 (E_RNA) where: Base-Base interactions energy: -401.625 where: short stacking energy: -151.550 Base-Backbone interact. energy: 2.005 local terms energy: -174.421441 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -700.470274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.470274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.670274 (E_RNA) where: Base-Base interactions energy: -407.888 where: short stacking energy: -158.853 Base-Backbone interact. energy: 0.366 local terms energy: -165.147763 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -6.230 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -695.634487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.634487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.834487 (E_RNA) where: Base-Base interactions energy: -403.914 where: short stacking energy: -151.813 Base-Backbone interact. energy: 3.231 local terms energy: -167.151083 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -693.938414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.938414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.938414 (E_RNA) where: Base-Base interactions energy: -401.424 where: short stacking energy: -154.493 Base-Backbone interact. energy: 1.907 local terms energy: -168.421770 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -30.118 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: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -724.532187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.532187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.332187 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -166.307 Base-Backbone interact. energy: 2.117 local terms energy: -179.535154 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: -133.200 (S_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: 375 Temperature: 0.950000 Total energy: -726.956242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.956242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.556242 (E_RNA) where: Base-Base interactions energy: -414.955 where: short stacking energy: -162.285 Base-Backbone interact. energy: 0.574 local terms energy: -181.175268 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -719.202431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.202431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.002431 (E_RNA) where: Base-Base interactions energy: -406.345 where: short stacking energy: -164.577 Base-Backbone interact. energy: 2.112 local terms energy: -181.769751 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -721.049353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.049353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.849353 (E_RNA) where: Base-Base interactions energy: -411.109 where: short stacking energy: -162.822 Base-Backbone interact. energy: 2.133 local terms energy: -178.873450 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: -133.200 (S_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: 375 Temperature: 1.100000 Total energy: -704.879578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.879578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.079578 (E_RNA) where: Base-Base interactions energy: -401.665 where: short stacking energy: -157.791 Base-Backbone interact. energy: 1.042 local terms energy: -176.456395 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: -127.800 (S_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: 375 Temperature: 1.150000 Total energy: -714.372356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.372356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.772356 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -160.239 Base-Backbone interact. energy: 1.874 local terms energy: -178.743495 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -697.459941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.459941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.659941 (E_RNA) where: Base-Base interactions energy: -400.901 where: short stacking energy: -158.945 Base-Backbone interact. energy: 2.368 local terms energy: -171.126922 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: -127.800 (S_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: 375 Temperature: 1.250000 Total energy: -689.310493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.310493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.910493 (E_RNA) where: Base-Base interactions energy: -393.480 where: short stacking energy: -146.496 Base-Backbone interact. energy: 1.750 local terms energy: -166.180721 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -688.728983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.728983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.928983 (E_RNA) where: Base-Base interactions energy: -392.411 where: short stacking energy: -149.217 Base-Backbone interact. energy: 2.902 local terms energy: -171.420273 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -691.678701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.678701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.878701 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -147.817 Base-Backbone interact. energy: 1.766 local terms energy: -167.161535 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -727.548423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.548423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.348423 (E_RNA) where: Base-Base interactions energy: -413.548 where: short stacking energy: -164.607 Base-Backbone interact. energy: 1.730 local terms energy: -182.530882 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -724.425581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.425581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.225581 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -166.845 Base-Backbone interact. energy: 2.010 local terms energy: -177.280851 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -712.952521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.952521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.752521 (E_RNA) where: Base-Base interactions energy: -408.258 where: short stacking energy: -151.655 Base-Backbone interact. energy: 2.038 local terms energy: -173.532814 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: -133.200 (S_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: 376 Temperature: 1.050000 Total energy: -716.771866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.771866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.571866 (E_RNA) where: Base-Base interactions energy: -408.326 where: short stacking energy: -163.154 Base-Backbone interact. energy: 2.068 local terms energy: -177.314047 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: -133.200 (S_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: 376 Temperature: 1.100000 Total energy: -709.062235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.062235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.862235 (E_RNA) where: Base-Base interactions energy: -405.248 where: short stacking energy: -155.279 Base-Backbone interact. energy: 1.549 local terms energy: -172.163258 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: -133.200 (S_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: 376 Temperature: 1.150000 Total energy: -699.997642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.997642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.197642 (E_RNA) where: Base-Base interactions energy: -406.602 where: short stacking energy: -157.310 Base-Backbone interact. energy: 0.745 local terms energy: -166.339998 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -705.333839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.333839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.133839 (E_RNA) where: Base-Base interactions energy: -400.638 where: short stacking energy: -156.700 Base-Backbone interact. energy: 1.666 local terms energy: -173.161396 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -692.554481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.554481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.954481 (E_RNA) where: Base-Base interactions energy: -395.313 where: short stacking energy: -153.801 Base-Backbone interact. energy: 2.221 local terms energy: -169.862039 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -688.198680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.198680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.398680 (E_RNA) where: Base-Base interactions energy: -392.917 where: short stacking energy: -153.008 Base-Backbone interact. energy: 2.027 local terms energy: -169.508715 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -11.056 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: -127.800 (S_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: 376 Temperature: 1.350000 Total energy: -687.260037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.260037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.860037 (E_RNA) where: Base-Base interactions energy: -385.261 where: short stacking energy: -149.777 Base-Backbone interact. energy: 2.050 local terms energy: -172.649589 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -728.304734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.304734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.104734 (E_RNA) where: Base-Base interactions energy: -417.590 where: short stacking energy: -165.313 Base-Backbone interact. energy: 0.295 local terms energy: -177.809900 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: -133.200 (S_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: 377 Temperature: 0.950000 Total energy: -728.629961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.629961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.429961 (E_RNA) where: Base-Base interactions energy: -413.290 where: short stacking energy: -160.769 Base-Backbone interact. energy: 2.089 local terms energy: -184.228878 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: -133.200 (S_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: -719.431681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.431681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.231681 (E_RNA) where: Base-Base interactions energy: -414.552 where: short stacking energy: -165.405 Base-Backbone interact. energy: 1.981 local terms energy: -173.661320 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -11.140 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: -133.200 (S_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: 377 Temperature: 1.050000 Total energy: -710.699349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.699349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.499349 (E_RNA) where: Base-Base interactions energy: -405.514 where: short stacking energy: -161.121 Base-Backbone interact. energy: 2.124 local terms energy: -174.108591 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: -133.200 (S_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: 377 Temperature: 1.100000 Total energy: -715.855592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.855592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.655592 (E_RNA) where: Base-Base interactions energy: -409.351 where: short stacking energy: -160.652 Base-Backbone interact. energy: 2.040 local terms energy: -175.343847 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: -133.200 (S_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: 377 Temperature: 1.150000 Total energy: -714.513687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.513687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.313687 (E_RNA) where: Base-Base interactions energy: -406.089 where: short stacking energy: -160.094 Base-Backbone interact. energy: 5.874 local terms energy: -181.098729 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -697.716906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.716906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.716906 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -158.401 Base-Backbone interact. energy: 2.080 local terms energy: -172.327508 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -10.688 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -27.904 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: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -693.165761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.165761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.365761 (E_RNA) where: Base-Base interactions energy: -394.848 where: short stacking energy: -152.009 Base-Backbone interact. energy: 1.365 local terms energy: -171.882512 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -697.118066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.118066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.318066 (E_RNA) where: Base-Base interactions energy: -403.898 where: short stacking energy: -158.482 Base-Backbone interact. energy: 2.450 local terms energy: -167.870146 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: -127.800 (S_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: 377 Temperature: 1.350000 Total energy: -687.890520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.890520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.290520 (E_RNA) where: Base-Base interactions energy: -393.355 where: short stacking energy: -151.343 Base-Backbone interact. energy: 3.469 local terms energy: -168.404673 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -728.690277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.690277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.490277 (E_RNA) where: Base-Base interactions energy: -415.454 where: short stacking energy: -163.073 Base-Backbone interact. energy: 2.186 local terms energy: -182.222419 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: -133.200 (S_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: 378 Temperature: 0.950000 Total energy: -725.971373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.971373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.771373 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -160.720 Base-Backbone interact. energy: 1.128 local terms energy: -175.125520 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -10.273 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -721.029131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.029131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.829131 (E_RNA) where: Base-Base interactions energy: -409.785 where: short stacking energy: -162.263 Base-Backbone interact. energy: 1.961 local terms energy: -180.004818 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: -133.200 (S_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: -709.976158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.976158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.776158 (E_RNA) where: Base-Base interactions energy: -403.601 where: short stacking energy: -149.056 Base-Backbone interact. energy: 1.794 local terms energy: -174.969810 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -717.248234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.248234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.048234 (E_RNA) where: Base-Base interactions energy: -409.017 where: short stacking energy: -161.455 Base-Backbone interact. energy: 1.968 local terms energy: -176.999528 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -11.903 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: -133.200 (S_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: 378 Temperature: 1.150000 Total energy: -714.216231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.216231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.016231 (E_RNA) where: Base-Base interactions energy: -411.306 where: short stacking energy: -161.929 Base-Backbone interact. energy: 2.140 local terms energy: -171.849685 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -706.490472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.490472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.290472 (E_RNA) where: Base-Base interactions energy: -399.475 where: short stacking energy: -157.989 Base-Backbone interact. energy: 2.013 local terms energy: -175.829208 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -679.387225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.387225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.587225 (E_RNA) where: Base-Base interactions energy: -390.088 where: short stacking energy: -145.021 Base-Backbone interact. energy: 1.775 local terms energy: -163.274462 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -10.375 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -690.939543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.939543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.139543 (E_RNA) where: Base-Base interactions energy: -396.464 where: short stacking energy: -154.041 Base-Backbone interact. energy: 2.809 local terms energy: -169.484580 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -8.739 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: -127.800 (S_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: 378 Temperature: 1.350000 Total energy: -700.763013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.763013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.563013 (E_RNA) where: Base-Base interactions energy: -400.193 where: short stacking energy: -157.455 Base-Backbone interact. energy: 2.115 local terms energy: -169.485188 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -9.376 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: -133.200 (S_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: 379 Temperature: 0.900000 Total energy: -727.100530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.100530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.900530 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -165.798 Base-Backbone interact. energy: 2.093 local terms energy: -181.867502 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -722.665551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.665551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465551 (E_RNA) where: Base-Base interactions energy: -411.716 where: short stacking energy: -163.442 Base-Backbone interact. energy: 2.071 local terms energy: -179.819953 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -721.496002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.496002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.296002 (E_RNA) where: Base-Base interactions energy: -405.912 where: short stacking energy: -158.656 Base-Backbone interact. energy: 1.441 local terms energy: -183.824248 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -721.300353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.300353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.100353 (E_RNA) where: Base-Base interactions energy: -410.358 where: short stacking energy: -161.201 Base-Backbone interact. energy: 2.002 local terms energy: -179.743468 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: -133.200 (S_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: -712.637781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.637781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.437781 (E_RNA) where: Base-Base interactions energy: -410.773 where: short stacking energy: -162.759 Base-Backbone interact. energy: 1.964 local terms energy: -170.628650 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -715.569732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.569732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.969732 (E_RNA) where: Base-Base interactions energy: -415.197 where: short stacking energy: -163.167 Base-Backbone interact. energy: 2.165 local terms energy: -172.938658 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -9.510 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -705.535898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.535898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.735898 (E_RNA) where: Base-Base interactions energy: -402.272 where: short stacking energy: -157.039 Base-Backbone interact. energy: 1.874 local terms energy: -177.337782 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: -127.800 (S_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: 379 Temperature: 1.250000 Total energy: -701.234947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.234947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.034947 (E_RNA) where: Base-Base interactions energy: -395.538 where: short stacking energy: -159.393 Base-Backbone interact. energy: 1.944 local terms energy: -174.440314 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -692.771013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.771013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.171013 (E_RNA) where: Base-Base interactions energy: -407.269 where: short stacking energy: -146.245 Base-Backbone interact. energy: 1.879 local terms energy: -157.780736 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -8.719 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: -129.600 (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: 379 Temperature: 1.350000 Total energy: -686.606693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.606693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.806693 (E_RNA) where: Base-Base interactions energy: -387.698 where: short stacking energy: -144.866 Base-Backbone interact. energy: 0.008 local terms energy: -171.116843 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -725.292998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.292998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.892998 (E_RNA) where: Base-Base interactions energy: -414.025 where: short stacking energy: -161.754 Base-Backbone interact. energy: 0.723 local terms energy: -180.590848 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -721.420390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.420390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.220390 (E_RNA) where: Base-Base interactions energy: -415.768 where: short stacking energy: -166.864 Base-Backbone interact. energy: 2.100 local terms energy: -174.552298 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -719.122522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.122522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.922522 (E_RNA) where: Base-Base interactions energy: -414.826 where: short stacking energy: -164.794 Base-Backbone interact. energy: 2.347 local terms energy: -173.444343 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -707.043255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.043255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443255 (E_RNA) where: Base-Base interactions energy: -406.530 where: short stacking energy: -158.981 Base-Backbone interact. energy: 0.954 local terms energy: -171.867246 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -44.308 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -704.880826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.880826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.280826 (E_RNA) where: Base-Base interactions energy: -406.213 where: short stacking energy: -163.074 Base-Backbone interact. energy: 1.228 local terms energy: -170.296325 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -10.036 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -702.113435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.113435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.913435 (E_RNA) where: Base-Base interactions energy: -395.536 where: short stacking energy: -150.311 Base-Backbone interact. energy: 1.912 local terms energy: -175.289899 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: -133.200 (S_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: 380 Temperature: 1.200000 Total energy: -693.133937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.133937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133937 (E_RNA) where: Base-Base interactions energy: -397.638 where: short stacking energy: -155.840 Base-Backbone interact. energy: 1.259 local terms energy: -170.754356 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -694.602734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.602734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.802734 (E_RNA) where: Base-Base interactions energy: -401.401 where: short stacking energy: -152.004 Base-Backbone interact. energy: 1.907 local terms energy: -167.309024 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -10.337 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -688.926801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.926801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.926801 (E_RNA) where: Base-Base interactions energy: -395.001 where: short stacking energy: -152.788 Base-Backbone interact. energy: 2.500 local terms energy: -170.426151 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -40.789 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: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -686.568758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.568758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.968758 (E_RNA) where: Base-Base interactions energy: -388.969 where: short stacking energy: -146.672 Base-Backbone interact. energy: 1.844 local terms energy: -169.843936 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -11.660 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -727.702655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.702655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.502655 (E_RNA) where: Base-Base interactions energy: -417.604 where: short stacking energy: -165.634 Base-Backbone interact. energy: 1.977 local terms energy: -178.875341 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -719.439412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.439412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.039412 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -166.337 Base-Backbone interact. energy: 1.952 local terms energy: -178.895070 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -721.235309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.235309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.035309 (E_RNA) where: Base-Base interactions energy: -410.154 where: short stacking energy: -163.355 Base-Backbone interact. energy: 1.795 local terms energy: -179.675720 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -700.149746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.149746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.349746 (E_RNA) where: Base-Base interactions energy: -403.020 where: short stacking energy: -159.955 Base-Backbone interact. energy: 2.144 local terms energy: -171.473632 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -10.601 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -704.569391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.569391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.769391 (E_RNA) where: Base-Base interactions energy: -403.835 where: short stacking energy: -152.892 Base-Backbone interact. energy: 1.713 local terms energy: -174.647117 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: -127.800 (S_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: -703.547482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.547482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.747482 (E_RNA) where: Base-Base interactions energy: -402.309 where: short stacking energy: -158.268 Base-Backbone interact. energy: 1.860 local terms energy: -175.298374 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -698.966462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.966462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.166462 (E_RNA) where: Base-Base interactions energy: -398.902 where: short stacking energy: -155.093 Base-Backbone interact. energy: 0.170 local terms energy: -172.434038 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -703.406014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.406014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.806014 (E_RNA) where: Base-Base interactions energy: -399.093 where: short stacking energy: -153.617 Base-Backbone interact. energy: 1.075 local terms energy: -175.787746 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -690.176253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.176253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.176253 (E_RNA) where: Base-Base interactions energy: -401.757 where: short stacking energy: -149.786 Base-Backbone interact. energy: 1.921 local terms energy: -164.339891 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -39.474 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: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -693.110287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.110287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.110287 (E_RNA) where: Base-Base interactions energy: -392.059 where: short stacking energy: -149.019 Base-Backbone interact. energy: 1.101 local terms energy: -176.152824 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -728.547881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.547881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.347881 (E_RNA) where: Base-Base interactions energy: -421.217 where: short stacking energy: -162.931 Base-Backbone interact. energy: 1.991 local terms energy: -176.121612 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: -133.200 (S_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: 382 Temperature: 0.950000 Total energy: -719.935873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.935873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.735873 (E_RNA) where: Base-Base interactions energy: -410.609 where: short stacking energy: -159.600 Base-Backbone interact. energy: 2.284 local terms energy: -178.411405 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: -133.200 (S_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: 382 Temperature: 1.000000 Total energy: -707.409915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.409915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.609915 (E_RNA) where: Base-Base interactions energy: -404.166 where: short stacking energy: -159.893 Base-Backbone interact. energy: 1.974 local terms energy: -177.417973 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -12.583 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -717.845221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.845221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.645221 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -158.349 Base-Backbone interact. energy: 2.287 local terms energy: -174.597331 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: -133.200 (S_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: -703.159137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.159137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.759137 (E_RNA) where: Base-Base interactions energy: -396.747 where: short stacking energy: -155.236 Base-Backbone interact. energy: 1.908 local terms energy: -176.920431 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -701.520899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.520899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.120899 (E_RNA) where: Base-Base interactions energy: -400.404 where: short stacking energy: -155.602 Base-Backbone interact. energy: 1.627 local terms energy: -171.344003 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -11.604 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: -131.400 (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: 382 Temperature: 1.200000 Total energy: -701.250318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.250318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.850318 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -153.552 Base-Backbone interact. energy: 2.065 local terms energy: -163.002210 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -10.527 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -697.341369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.341369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.141369 (E_RNA) where: Base-Base interactions energy: -397.360 where: short stacking energy: -148.151 Base-Backbone interact. energy: 1.860 local terms energy: -168.641176 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -692.459670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.459670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.259670 (E_RNA) where: Base-Base interactions energy: -390.350 where: short stacking energy: -145.392 Base-Backbone interact. energy: 1.490 local terms energy: -170.400172 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -689.395603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.395603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.395603 (E_RNA) where: Base-Base interactions energy: -402.187 where: short stacking energy: -151.069 Base-Backbone interact. energy: 1.900 local terms energy: -163.109172 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -7.529 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -726.547397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.547397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.347397 (E_RNA) where: Base-Base interactions energy: -416.967 where: short stacking energy: -164.953 Base-Backbone interact. energy: 1.985 local terms energy: -178.364955 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -10.581 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -706.911913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.911913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.111913 (E_RNA) where: Base-Base interactions energy: -410.380 where: short stacking energy: -164.663 Base-Backbone interact. energy: 0.562 local terms energy: -169.294018 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -11.415 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -713.042619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.042619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.842619 (E_RNA) where: Base-Base interactions energy: -402.667 where: short stacking energy: -162.183 Base-Backbone interact. energy: 1.891 local terms energy: -179.066679 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: -133.200 (S_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: -704.905860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.905860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.305860 (E_RNA) where: Base-Base interactions energy: -401.577 where: short stacking energy: -161.273 Base-Backbone interact. energy: 1.914 local terms energy: -175.642656 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -718.287096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.287096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.087096 (E_RNA) where: Base-Base interactions energy: -407.310 where: short stacking energy: -156.168 Base-Backbone interact. energy: 0.492 local terms energy: -178.268698 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -705.192496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.192496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.392496 (E_RNA) where: Base-Base interactions energy: -406.070 where: short stacking energy: -159.846 Base-Backbone interact. energy: 1.318 local terms energy: -172.640241 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -700.153126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.153126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.753126 (E_RNA) where: Base-Base interactions energy: -400.197 where: short stacking energy: -156.341 Base-Backbone interact. energy: 4.199 local terms energy: -172.754646 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -11.054 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -696.206301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.206301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.406301 (E_RNA) where: Base-Base interactions energy: -397.091 where: short stacking energy: -151.793 Base-Backbone interact. energy: 0.632 local terms energy: -171.946709 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -694.572168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.572168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.572168 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -153.580 Base-Backbone interact. energy: 0.884 local terms energy: -170.475557 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -10.894 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -694.971469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.971469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.171469 (E_RNA) where: Base-Base interactions energy: -395.794 where: short stacking energy: -149.982 Base-Backbone interact. energy: 1.494 local terms energy: -172.871502 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -729.830676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.830676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.430676 (E_RNA) where: Base-Base interactions energy: -418.433 where: short stacking energy: -166.240 Base-Backbone interact. energy: 0.678 local terms energy: -180.674948 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -711.572903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.572903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.772903 (E_RNA) where: Base-Base interactions energy: -405.448 where: short stacking energy: -156.032 Base-Backbone interact. energy: 1.840 local terms energy: -180.164369 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -721.199314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.199314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.999314 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -164.377 Base-Backbone interact. energy: 1.870 local terms energy: -177.998505 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: -133.200 (S_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: 384 Temperature: 1.050000 Total energy: -716.138204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.138204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.938204 (E_RNA) where: Base-Base interactions energy: -407.049 where: short stacking energy: -162.848 Base-Backbone interact. energy: 2.086 local terms energy: -177.974969 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -709.361263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.361263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.361263 (E_RNA) where: Base-Base interactions energy: -408.322 where: short stacking energy: -160.134 Base-Backbone interact. energy: 2.096 local terms energy: -177.134868 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -715.481825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.481825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.281825 (E_RNA) where: Base-Base interactions energy: -407.594 where: short stacking energy: -156.932 Base-Backbone interact. energy: 0.579 local terms energy: -175.267315 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -699.836929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.836929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.036929 (E_RNA) where: Base-Base interactions energy: -400.918 where: short stacking energy: -159.663 Base-Backbone interact. energy: 0.618 local terms energy: -171.736858 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -11.755 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -694.668613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.668613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.868613 (E_RNA) where: Base-Base interactions energy: -401.358 where: short stacking energy: -156.834 Base-Backbone interact. energy: 2.756 local terms energy: -168.266277 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -690.197821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.197821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.397821 (E_RNA) where: Base-Base interactions energy: -397.499 where: short stacking energy: -152.565 Base-Backbone interact. energy: 2.413 local terms energy: -167.311843 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: -127.800 (S_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: 384 Temperature: 1.350000 Total energy: -685.378771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.378771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.578771 (E_RNA) where: Base-Base interactions energy: -392.772 where: short stacking energy: -151.079 Base-Backbone interact. energy: 1.430 local terms energy: -166.237218 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -728.781465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.781465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.381465 (E_RNA) where: Base-Base interactions energy: -421.093 where: short stacking energy: -165.293 Base-Backbone interact. energy: 2.426 local terms energy: -178.714728 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -718.551360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.551360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.351360 (E_RNA) where: Base-Base interactions energy: -412.393 where: short stacking energy: -161.871 Base-Backbone interact. energy: 2.089 local terms energy: -175.047467 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: -133.200 (S_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: 385 Temperature: 1.000000 Total energy: -716.296998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.296998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.096998 (E_RNA) where: Base-Base interactions energy: -409.835 where: short stacking energy: -162.075 Base-Backbone interact. energy: 2.093 local terms energy: -175.354369 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: -133.200 (S_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: 385 Temperature: 1.050000 Total energy: -708.331503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.331503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.131503 (E_RNA) where: Base-Base interactions energy: -405.237 where: short stacking energy: -163.459 Base-Backbone interact. energy: 2.160 local terms energy: -172.055034 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -9.498 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -721.786035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.786035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.586035 (E_RNA) where: Base-Base interactions energy: -411.889 where: short stacking energy: -160.337 Base-Backbone interact. energy: 1.626 local terms energy: -178.323153 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: -133.200 (S_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: 385 Temperature: 1.150000 Total energy: -716.286321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.286321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.086321 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -159.984 Base-Backbone interact. energy: 2.149 local terms energy: -181.081425 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -705.524025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.524025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.324025 (E_RNA) where: Base-Base interactions energy: -397.430 where: short stacking energy: -159.157 Base-Backbone interact. energy: 2.142 local terms energy: -177.035648 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -696.982591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.982591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.782591 (E_RNA) where: Base-Base interactions energy: -399.048 where: short stacking energy: -143.944 Base-Backbone interact. energy: 2.000 local terms energy: -166.734656 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: -133.200 (S_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: 385 Temperature: 1.300000 Total energy: -688.476770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.476770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.676770 (E_RNA) where: Base-Base interactions energy: -397.753 where: short stacking energy: -153.231 Base-Backbone interact. energy: 1.814 local terms energy: -164.737775 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -10.343 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: -127.800 (S_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: 385 Temperature: 1.350000 Total energy: -692.717598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.717598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.517598 (E_RNA) where: Base-Base interactions energy: -396.780 where: short stacking energy: -156.897 Base-Backbone interact. energy: 2.129 local terms energy: -164.866651 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -724.256628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.256628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.056628 (E_RNA) where: Base-Base interactions energy: -410.720 where: short stacking energy: -164.186 Base-Backbone interact. energy: 1.717 local terms energy: -182.053670 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: -133.200 (S_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: 386 Temperature: 0.950000 Total energy: -732.112781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.112781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.912781 (E_RNA) where: Base-Base interactions energy: -419.397 where: short stacking energy: -168.072 Base-Backbone interact. energy: 1.096 local terms energy: -180.612261 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: -133.200 (S_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: 386 Temperature: 1.000000 Total energy: -718.642366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.642366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.442366 (E_RNA) where: Base-Base interactions energy: -411.038 where: short stacking energy: -162.819 Base-Backbone interact. energy: 2.007 local terms energy: -176.410896 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: -133.200 (S_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: 386 Temperature: 1.050000 Total energy: -707.333927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.333927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.733927 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -160.259 Base-Backbone interact. energy: 0.666 local terms energy: -172.636655 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -718.289979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.289979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.889979 (E_RNA) where: Base-Base interactions energy: -411.855 where: short stacking energy: -165.158 Base-Backbone interact. energy: 2.086 local terms energy: -177.121182 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -715.499655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.499655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.299655 (E_RNA) where: Base-Base interactions energy: -411.346 where: short stacking energy: -162.659 Base-Backbone interact. energy: 1.762 local terms energy: -172.715664 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -702.222791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.222791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.822791 (E_RNA) where: Base-Base interactions energy: -397.861 where: short stacking energy: -153.094 Base-Backbone interact. energy: 2.147 local terms energy: -175.108946 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -697.773965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.773965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.173965 (E_RNA) where: Base-Base interactions energy: -397.833 where: short stacking energy: -156.308 Base-Backbone interact. energy: 1.147 local terms energy: -171.488208 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -9.052 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: -129.600 (S_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: 386 Temperature: 1.300000 Total energy: -693.348567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.348567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.748567 (E_RNA) where: Base-Base interactions energy: -400.989 where: short stacking energy: -154.319 Base-Backbone interact. energy: 0.923 local terms energy: -163.681695 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -9.887 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: -129.600 (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: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -687.410973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.410973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.610973 (E_RNA) where: Base-Base interactions energy: -388.388 where: short stacking energy: -141.133 Base-Backbone interact. energy: 1.978 local terms energy: -173.201004 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -726.325906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.325906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.125906 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -162.415 Base-Backbone interact. energy: 1.109 local terms energy: -180.737611 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: -133.200 (S_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: 387 Temperature: 0.950000 Total energy: -723.571052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.571052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.371052 (E_RNA) where: Base-Base interactions energy: -416.895 where: short stacking energy: -166.071 Base-Backbone interact. energy: 2.067 local terms energy: -175.542777 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -9.519 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -718.980217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.980217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.780217 (E_RNA) where: Base-Base interactions energy: -409.780 where: short stacking energy: -163.284 Base-Backbone interact. energy: 2.109 local terms energy: -178.109560 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: -133.200 (S_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: 387 Temperature: 1.050000 Total energy: -718.743825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.743825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.543825 (E_RNA) where: Base-Base interactions energy: -411.340 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.821 local terms energy: -173.382761 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -718.890021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.890021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.490021 (E_RNA) where: Base-Base interactions energy: -418.621 where: short stacking energy: -168.219 Base-Backbone interact. energy: 6.928 local terms energy: -175.796429 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -718.983499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.983499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.783499 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -166.377 Base-Backbone interact. energy: 2.463 local terms energy: -177.914463 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -709.459545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.459545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.259545 (E_RNA) where: Base-Base interactions energy: -404.717 where: short stacking energy: -157.661 Base-Backbone interact. energy: 2.033 local terms energy: -173.576245 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -686.675698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.675698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.275698 (E_RNA) where: Base-Base interactions energy: -388.130 where: short stacking energy: -144.403 Base-Backbone interact. energy: 2.826 local terms energy: -169.971993 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -700.194819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.194819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.794819 (E_RNA) where: Base-Base interactions energy: -393.970 where: short stacking energy: -153.038 Base-Backbone interact. energy: 1.054 local terms energy: -175.878122 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: -131.400 (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: 387 Temperature: 1.350000 Total energy: -690.210722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.210722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.410722 (E_RNA) where: Base-Base interactions energy: -399.283 where: short stacking energy: -155.632 Base-Backbone interact. energy: 4.072 local terms energy: -167.199621 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -9.700 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -730.437359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.437359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.237359 (E_RNA) where: Base-Base interactions energy: -420.440 where: short stacking energy: -167.932 Base-Backbone interact. energy: 1.840 local terms energy: -178.637300 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: -133.200 (S_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: 388 Temperature: 0.950000 Total energy: -723.850983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.850983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.650983 (E_RNA) where: Base-Base interactions energy: -411.208 where: short stacking energy: -162.003 Base-Backbone interact. energy: 2.125 local terms energy: -181.568079 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -717.741973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.741973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.341973 (E_RNA) where: Base-Base interactions energy: -409.678 where: short stacking energy: -164.644 Base-Backbone interact. energy: 2.063 local terms energy: -178.727209 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -711.973855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.973855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.573855 (E_RNA) where: Base-Base interactions energy: -410.493 where: short stacking energy: -162.235 Base-Backbone interact. energy: 3.290 local terms energy: -173.370890 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -10.055 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -713.100380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.100380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.900380 (E_RNA) where: Base-Base interactions energy: -407.255 where: short stacking energy: -159.360 Base-Backbone interact. energy: 2.492 local terms energy: -175.137298 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -706.101772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.101772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.701772 (E_RNA) where: Base-Base interactions energy: -402.613 where: short stacking energy: -157.399 Base-Backbone interact. energy: 2.062 local terms energy: -174.150018 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -11.252 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: -131.400 (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: 388 Temperature: 1.200000 Total energy: -711.773269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.773269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.573269 (E_RNA) where: Base-Base interactions energy: -400.784 where: short stacking energy: -156.196 Base-Backbone interact. energy: 0.255 local terms energy: -178.044123 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: -133.200 (S_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: 388 Temperature: 1.250000 Total energy: -698.291776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.291776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.091776 (E_RNA) where: Base-Base interactions energy: -402.361 where: short stacking energy: -151.134 Base-Backbone interact. energy: 2.022 local terms energy: -164.752649 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: -133.200 (S_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: 388 Temperature: 1.300000 Total energy: -695.830712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.830712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.030712 (E_RNA) where: Base-Base interactions energy: -399.233 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.362 local terms energy: -168.434928 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -11.571 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -703.958462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.958462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.558462 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -164.121 Base-Backbone interact. energy: 1.953 local terms energy: -163.915948 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -8.688 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -723.841667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.841667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.641667 (E_RNA) where: Base-Base interactions energy: -411.511 where: short stacking energy: -161.506 Base-Backbone interact. energy: 1.664 local terms energy: -180.794565 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -716.054739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.054739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.854739 (E_RNA) where: Base-Base interactions energy: -410.692 where: short stacking energy: -162.341 Base-Backbone interact. energy: 1.998 local terms energy: -174.160278 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -723.079057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.079057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.879057 (E_RNA) where: Base-Base interactions energy: -413.874 where: short stacking energy: -164.069 Base-Backbone interact. energy: 1.446 local terms energy: -177.450779 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -711.081468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.081468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.881468 (E_RNA) where: Base-Base interactions energy: -404.794 where: short stacking energy: -156.084 Base-Backbone interact. energy: 1.914 local terms energy: -175.001901 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -10.971 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: -133.200 (S_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: 389 Temperature: 1.100000 Total energy: -707.629450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.629450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.829450 (E_RNA) where: Base-Base interactions energy: -406.523 where: short stacking energy: -155.998 Base-Backbone interact. energy: 0.976 local terms energy: -174.282445 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -712.808232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.808232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.608232 (E_RNA) where: Base-Base interactions energy: -407.866 where: short stacking energy: -161.948 Base-Backbone interact. energy: 2.205 local terms energy: -173.947247 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -720.087443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.087443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.887443 (E_RNA) where: Base-Base interactions energy: -411.235 where: short stacking energy: -165.172 Base-Backbone interact. energy: 2.775 local terms energy: -178.427444 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: -133.200 (S_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: 389 Temperature: 1.250000 Total energy: -701.803043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.803043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.603043 (E_RNA) where: Base-Base interactions energy: -402.920 where: short stacking energy: -158.570 Base-Backbone interact. energy: 2.115 local terms energy: -167.798552 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: -133.200 (S_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: 389 Temperature: 1.300000 Total energy: -694.933637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.933637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133637 (E_RNA) where: Base-Base interactions energy: -404.840 where: short stacking energy: -162.950 Base-Backbone interact. energy: 1.855 local terms energy: -164.148455 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -704.847584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.847584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447584 (E_RNA) where: Base-Base interactions energy: -411.689 where: short stacking energy: -160.814 Base-Backbone interact. energy: 1.951 local terms energy: -163.709610 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -719.897856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.897856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.697856 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -162.726 Base-Backbone interact. energy: 1.981 local terms energy: -176.477468 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -720.347086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.347086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147086 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -162.817 Base-Backbone interact. energy: 1.545 local terms energy: -179.310264 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -722.036986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.036986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.836986 (E_RNA) where: Base-Base interactions energy: -410.504 where: short stacking energy: -162.100 Base-Backbone interact. energy: 2.106 local terms energy: -180.439144 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -721.289368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.289368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.089368 (E_RNA) where: Base-Base interactions energy: -410.378 where: short stacking energy: -164.794 Base-Backbone interact. energy: 1.791 local terms energy: -179.502155 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -11.255 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -717.963317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.963317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.763317 (E_RNA) where: Base-Base interactions energy: -412.238 where: short stacking energy: -163.540 Base-Backbone interact. energy: 1.450 local terms energy: -173.975203 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -11.280 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: -133.200 (S_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: 390 Temperature: 1.150000 Total energy: -700.450561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.450561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.650561 (E_RNA) where: Base-Base interactions energy: -407.142 where: short stacking energy: -160.239 Base-Backbone interact. energy: 2.529 local terms energy: -168.036957 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -696.079880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.079880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.079880 (E_RNA) where: Base-Base interactions energy: -399.609 where: short stacking energy: -155.698 Base-Backbone interact. energy: 1.136 local terms energy: -171.607037 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -26.792 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: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -704.625695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.625695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.825695 (E_RNA) where: Base-Base interactions energy: -403.099 where: short stacking energy: -156.143 Base-Backbone interact. energy: 2.186 local terms energy: -175.913179 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -692.683812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.683812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.883812 (E_RNA) where: Base-Base interactions energy: -400.305 where: short stacking energy: -162.128 Base-Backbone interact. energy: 2.825 local terms energy: -167.403303 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: -127.800 (S_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: 390 Temperature: 1.350000 Total energy: -687.799774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.799774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.999774 (E_RNA) where: Base-Base interactions energy: -394.360 where: short stacking energy: -152.208 Base-Backbone interact. energy: 0.300 local terms energy: -165.940170 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -719.236166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.236166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.036166 (E_RNA) where: Base-Base interactions energy: -405.915 where: short stacking energy: -159.846 Base-Backbone interact. energy: 0.065 local terms energy: -180.185692 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: -133.200 (S_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: 391 Temperature: 0.950000 Total energy: -725.966019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.966019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.766019 (E_RNA) where: Base-Base interactions energy: -411.063 where: short stacking energy: -162.269 Base-Backbone interact. energy: 2.198 local terms energy: -183.901114 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -723.929281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.929281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.529281 (E_RNA) where: Base-Base interactions energy: -417.531 where: short stacking energy: -165.584 Base-Backbone interact. energy: 1.035 local terms energy: -176.032746 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -713.898737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.898737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.698737 (E_RNA) where: Base-Base interactions energy: -404.313 where: short stacking energy: -159.354 Base-Backbone interact. energy: 1.841 local terms energy: -178.226073 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -704.230798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.230798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.030798 (E_RNA) where: Base-Base interactions energy: -402.033 where: short stacking energy: -159.609 Base-Backbone interact. energy: 2.198 local terms energy: -171.195181 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: -133.200 (S_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: 391 Temperature: 1.150000 Total energy: -703.960866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.960866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.360866 (E_RNA) where: Base-Base interactions energy: -405.164 where: short stacking energy: -159.740 Base-Backbone interact. energy: 1.902 local terms energy: -171.098989 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -8.867 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: -129.600 (S_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: 391 Temperature: 1.200000 Total energy: -704.310100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.310100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.510100 (E_RNA) where: Base-Base interactions energy: -405.866 where: short stacking energy: -155.354 Base-Backbone interact. energy: 1.504 local terms energy: -172.147893 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -696.165702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.165702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.365702 (E_RNA) where: Base-Base interactions energy: -397.993 where: short stacking energy: -155.942 Base-Backbone interact. energy: 0.102 local terms energy: -170.474607 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -10.028 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -694.524107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.524107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.724107 (E_RNA) where: Base-Base interactions energy: -393.781 where: short stacking energy: -152.461 Base-Backbone interact. energy: 1.416 local terms energy: -174.358886 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: -127.800 (S_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: 391 Temperature: 1.350000 Total energy: -686.376588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.376588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.576588 (E_RNA) where: Base-Base interactions energy: -388.756 where: short stacking energy: -150.533 Base-Backbone interact. energy: 0.614 local terms energy: -170.434064 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -10.809 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -725.016310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.016310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.816310 (E_RNA) where: Base-Base interactions energy: -412.902 where: short stacking energy: -164.113 Base-Backbone interact. energy: 1.236 local terms energy: -180.150633 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -728.104355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.104355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.904355 (E_RNA) where: Base-Base interactions energy: -421.010 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.663 local terms energy: -173.231620 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -10.936 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -718.130519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.130519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.930519 (E_RNA) where: Base-Base interactions energy: -411.888 where: short stacking energy: -162.818 Base-Backbone interact. energy: 1.931 local terms energy: -174.974262 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: -133.200 (S_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: -713.092836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.092836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.892836 (E_RNA) where: Base-Base interactions energy: -405.080 where: short stacking energy: -161.383 Base-Backbone interact. energy: 2.776 local terms energy: -177.589289 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -11.481 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -699.732384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.732384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.932384 (E_RNA) where: Base-Base interactions energy: -402.602 where: short stacking energy: -160.586 Base-Backbone interact. energy: 0.613 local terms energy: -169.943856 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -9.145 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -698.121389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.121389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321389 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -158.579 Base-Backbone interact. energy: 1.260 local terms energy: -172.412786 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -10.928 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -698.562109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.562109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.962109 (E_RNA) where: Base-Base interactions energy: -400.390 where: short stacking energy: -157.847 Base-Backbone interact. energy: 1.514 local terms energy: -170.086945 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -711.471551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.471551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.271551 (E_RNA) where: Base-Base interactions energy: -407.939 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.660 local terms energy: -169.671792 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: -133.200 (S_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: 392 Temperature: 1.300000 Total energy: -691.705427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.705427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.905427 (E_RNA) where: Base-Base interactions energy: -396.441 where: short stacking energy: -151.062 Base-Backbone interact. energy: 1.688 local terms energy: -169.152292 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -703.252904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.252904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.052904 (E_RNA) where: Base-Base interactions energy: -400.767 where: short stacking energy: -157.433 Base-Backbone interact. energy: 1.339 local terms energy: -170.624769 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -719.992352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.992352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.792352 (E_RNA) where: Base-Base interactions energy: -410.203 where: short stacking energy: -162.449 Base-Backbone interact. energy: 1.112 local terms energy: -177.701053 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -720.599431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.599431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.399431 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -162.280 Base-Backbone interact. energy: 1.873 local terms energy: -175.876809 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -11.431 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -706.209290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.209290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.009290 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -151.521 Base-Backbone interact. energy: 1.960 local terms energy: -171.504819 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: -133.200 (S_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: 393 Temperature: 1.050000 Total energy: -716.703613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.703613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.303613 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -162.546 Base-Backbone interact. energy: 2.022 local terms energy: -174.649607 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -702.458326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.458326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.458326 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -156.278 Base-Backbone interact. energy: 2.017 local terms energy: -174.650417 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -43.483 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: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -702.028549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.028549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.228549 (E_RNA) where: Base-Base interactions energy: -402.421 where: short stacking energy: -158.582 Base-Backbone interact. energy: 1.481 local terms energy: -173.288612 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -10.450 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -690.528237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.528237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.528237 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -147.336 Base-Backbone interact. energy: 1.840 local terms energy: -165.946336 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -36.882 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: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -697.198847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.198847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.998847 (E_RNA) where: Base-Base interactions energy: -389.919 where: short stacking energy: -150.713 Base-Backbone interact. energy: 1.854 local terms energy: -175.933407 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -698.557083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.557083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.357083 (E_RNA) where: Base-Base interactions energy: -396.069 where: short stacking energy: -160.094 Base-Backbone interact. energy: 2.061 local terms energy: -171.349554 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -684.776208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.776208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.976208 (E_RNA) where: Base-Base interactions energy: -386.209 where: short stacking energy: -150.335 Base-Backbone interact. energy: 2.013 local terms energy: -172.780712 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -725.440296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.440296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.240296 (E_RNA) where: Base-Base interactions energy: -414.452 where: short stacking energy: -164.596 Base-Backbone interact. energy: 1.932 local terms energy: -179.720262 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -719.680102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.680102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.480102 (E_RNA) where: Base-Base interactions energy: -411.605 where: short stacking energy: -160.820 Base-Backbone interact. energy: 1.588 local terms energy: -176.462959 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: -133.200 (S_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: 394 Temperature: 1.000000 Total energy: -718.303866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.303866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.903866 (E_RNA) where: Base-Base interactions energy: -411.713 where: short stacking energy: -163.818 Base-Backbone interact. energy: 1.854 local terms energy: -177.044685 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -719.335176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.335176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.135176 (E_RNA) where: Base-Base interactions energy: -416.717 where: short stacking energy: -166.313 Base-Backbone interact. energy: 0.874 local terms energy: -170.292078 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -697.409610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.409610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.409610 (E_RNA) where: Base-Base interactions energy: -403.559 where: short stacking energy: -155.057 Base-Backbone interact. energy: 1.846 local terms energy: -169.695995 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -42.989 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: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -697.752529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.752529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.952529 (E_RNA) where: Base-Base interactions energy: -397.678 where: short stacking energy: -151.090 Base-Backbone interact. energy: 1.757 local terms energy: -174.031090 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -704.129673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.129673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.329673 (E_RNA) where: Base-Base interactions energy: -399.246 where: short stacking energy: -155.458 Base-Backbone interact. energy: 1.612 local terms energy: -178.695757 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -699.013419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.013419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.213419 (E_RNA) where: Base-Base interactions energy: -405.319 where: short stacking energy: -154.087 Base-Backbone interact. energy: 1.903 local terms energy: -167.797122 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -694.136972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.136972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.936972 (E_RNA) where: Base-Base interactions energy: -399.890 where: short stacking energy: -156.591 Base-Backbone interact. energy: 2.056 local terms energy: -163.102993 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -10.086 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -692.722087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.722087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.922087 (E_RNA) where: Base-Base interactions energy: -391.248 where: short stacking energy: -151.981 Base-Backbone interact. energy: 1.853 local terms energy: -175.526653 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -728.071882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.071882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.871882 (E_RNA) where: Base-Base interactions energy: -419.661 where: short stacking energy: -168.260 Base-Backbone interact. energy: 1.169 local terms energy: -176.379970 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -11.878 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: -133.200 (S_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: 395 Temperature: 0.950000 Total energy: -723.662465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.662465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.462465 (E_RNA) where: Base-Base interactions energy: -411.811 where: short stacking energy: -163.611 Base-Backbone interact. energy: 0.776 local terms energy: -179.427983 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -721.667595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.667595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.467595 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -164.974 Base-Backbone interact. energy: 1.907 local terms energy: -179.277476 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -722.087881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.087881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.887881 (E_RNA) where: Base-Base interactions energy: -413.257 where: short stacking energy: -165.538 Base-Backbone interact. energy: 1.944 local terms energy: -177.574430 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -701.919392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.919392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.119392 (E_RNA) where: Base-Base interactions energy: -409.506 where: short stacking energy: -156.817 Base-Backbone interact. energy: 2.538 local terms energy: -167.151374 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -708.505723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.505723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.105723 (E_RNA) where: Base-Base interactions energy: -403.257 where: short stacking energy: -158.318 Base-Backbone interact. energy: 2.227 local terms energy: -176.075408 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -705.700739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.700739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.900739 (E_RNA) where: Base-Base interactions energy: -411.767 where: short stacking energy: -161.707 Base-Backbone interact. energy: 1.885 local terms energy: -168.018987 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -11.140 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -699.848729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.848729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.048729 (E_RNA) where: Base-Base interactions energy: -398.846 where: short stacking energy: -153.046 Base-Backbone interact. energy: 1.942 local terms energy: -175.143873 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -692.518864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.518864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.518864 (E_RNA) where: Base-Base interactions energy: -399.516 where: short stacking energy: -153.889 Base-Backbone interact. energy: 2.073 local terms energy: -169.076542 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -11.534 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -692.497353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.497353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.897353 (E_RNA) where: Base-Base interactions energy: -396.833 where: short stacking energy: -152.067 Base-Backbone interact. energy: 1.649 local terms energy: -167.712923 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -713.947434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.947434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.147434 (E_RNA) where: Base-Base interactions energy: -409.844 where: short stacking energy: -161.488 Base-Backbone interact. energy: 1.116 local terms energy: -177.420270 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -723.587675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.587675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.387675 (E_RNA) where: Base-Base interactions energy: -412.341 where: short stacking energy: -165.369 Base-Backbone interact. energy: 2.124 local terms energy: -180.170618 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -724.630590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.630590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.230590 (E_RNA) where: Base-Base interactions energy: -412.810 where: short stacking energy: -158.457 Base-Backbone interact. energy: 2.106 local terms energy: -182.526907 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -721.245505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.245505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.045505 (E_RNA) where: Base-Base interactions energy: -414.744 where: short stacking energy: -163.373 Base-Backbone interact. energy: 2.128 local terms energy: -175.429874 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -707.851522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.851522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.451522 (E_RNA) where: Base-Base interactions energy: -402.136 where: short stacking energy: -163.376 Base-Backbone interact. energy: 2.025 local terms energy: -176.340350 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -694.854841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.854841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.854841 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -148.356 Base-Backbone interact. energy: 1.188 local terms energy: -172.389861 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -705.188852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.188852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.388852 (E_RNA) where: Base-Base interactions energy: -400.494 where: short stacking energy: -158.581 Base-Backbone interact. energy: 1.681 local terms energy: -178.576562 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -704.075388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.075388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.275388 (E_RNA) where: Base-Base interactions energy: -405.417 where: short stacking energy: -160.062 Base-Backbone interact. energy: 2.077 local terms energy: -172.935769 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -686.701193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.701193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.701193 (E_RNA) where: Base-Base interactions energy: -394.587 where: short stacking energy: -148.895 Base-Backbone interact. energy: 1.762 local terms energy: -167.875807 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -40.568 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: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -706.789012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.789012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.789012 (E_RNA) where: Base-Base interactions energy: -408.849 where: short stacking energy: -155.643 Base-Backbone interact. energy: 2.077 local terms energy: -174.017066 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -41.360 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: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -715.327742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.327742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.727742 (E_RNA) where: Base-Base interactions energy: -412.438 where: short stacking energy: -165.376 Base-Backbone interact. energy: 1.990 local terms energy: -175.280035 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: -129.600 (S_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: 397 Temperature: 0.950000 Total energy: -724.527534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.527534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.327534 (E_RNA) where: Base-Base interactions energy: -414.274 where: short stacking energy: -165.083 Base-Backbone interact. energy: 2.074 local terms energy: -179.127106 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -721.939004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.939004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.739004 (E_RNA) where: Base-Base interactions energy: -406.739 where: short stacking energy: -156.809 Base-Backbone interact. energy: 1.450 local terms energy: -183.449695 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -719.839195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.839195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.639195 (E_RNA) where: Base-Base interactions energy: -412.683 where: short stacking energy: -163.915 Base-Backbone interact. energy: 2.014 local terms energy: -175.969855 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: -133.200 (S_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: 397 Temperature: 1.100000 Total energy: -712.612017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.612017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.212017 (E_RNA) where: Base-Base interactions energy: -405.178 where: short stacking energy: -156.025 Base-Backbone interact. energy: 1.967 local terms energy: -178.000786 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -707.990877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.990877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.790877 (E_RNA) where: Base-Base interactions energy: -407.787 where: short stacking energy: -161.761 Base-Backbone interact. energy: 0.819 local terms energy: -167.822102 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -10.031 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: -133.200 (S_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: -693.823785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.823785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.023785 (E_RNA) where: Base-Base interactions energy: -395.243 where: short stacking energy: -149.618 Base-Backbone interact. energy: 2.030 local terms energy: -172.810729 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: -127.800 (S_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: 397 Temperature: 1.250000 Total energy: -692.543565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.543565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.743565 (E_RNA) where: Base-Base interactions energy: -402.598 where: short stacking energy: -156.215 Base-Backbone interact. energy: 2.058 local terms energy: -164.203536 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -11.911 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -699.067874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.067874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.667874 (E_RNA) where: Base-Base interactions energy: -395.769 where: short stacking energy: -153.115 Base-Backbone interact. energy: 4.220 local terms energy: -176.118637 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -700.446427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.446427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.246427 (E_RNA) where: Base-Base interactions energy: -397.282 where: short stacking energy: -154.304 Base-Backbone interact. energy: 3.096 local terms energy: -173.060838 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: -133.200 (S_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: 398 Temperature: 0.900000 Total energy: -728.839355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.839355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639355 (E_RNA) where: Base-Base interactions energy: -418.928 where: short stacking energy: -165.645 Base-Backbone interact. energy: 2.017 local terms energy: -178.728887 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -707.057446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.057446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.257446 (E_RNA) where: Base-Base interactions energy: -406.432 where: short stacking energy: -159.311 Base-Backbone interact. energy: 1.909 local terms energy: -174.734333 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -725.039414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.039414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.839414 (E_RNA) where: Base-Base interactions energy: -410.747 where: short stacking energy: -162.883 Base-Backbone interact. energy: 2.077 local terms energy: -183.169700 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: -133.200 (S_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: 398 Temperature: 1.050000 Total energy: -721.111564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.111564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.911564 (E_RNA) where: Base-Base interactions energy: -410.590 where: short stacking energy: -160.230 Base-Backbone interact. energy: 1.353 local terms energy: -178.675151 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -11.126 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -714.349342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.349342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.149342 (E_RNA) where: Base-Base interactions energy: -411.149 where: short stacking energy: -166.260 Base-Backbone interact. energy: 0.119 local terms energy: -170.119640 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: -133.200 (S_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: 398 Temperature: 1.150000 Total energy: -708.305305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.305305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.105305 (E_RNA) where: Base-Base interactions energy: -402.886 where: short stacking energy: -157.902 Base-Backbone interact. energy: 1.916 local terms energy: -174.136020 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: -133.200 (S_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: 398 Temperature: 1.200000 Total energy: -709.327565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.327565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.927565 (E_RNA) where: Base-Base interactions energy: -406.027 where: short stacking energy: -158.689 Base-Backbone interact. energy: 2.093 local terms energy: -173.993281 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -706.794863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.794863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.594863 (E_RNA) where: Base-Base interactions energy: -400.364 where: short stacking energy: -153.784 Base-Backbone interact. energy: 1.755 local terms energy: -174.985138 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -695.208029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.208029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408029 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -154.560 Base-Backbone interact. energy: 1.135 local terms energy: -167.778633 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -10.918 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: -127.800 (S_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: 398 Temperature: 1.350000 Total energy: -697.663637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.663637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.463637 (E_RNA) where: Base-Base interactions energy: -392.995 where: short stacking energy: -154.380 Base-Backbone interact. energy: 2.116 local terms energy: -173.584791 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: -133.200 (S_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: 399 Temperature: 0.900000 Total energy: -727.346262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.346262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.146262 (E_RNA) where: Base-Base interactions energy: -410.910 where: short stacking energy: -160.893 Base-Backbone interact. energy: 1.862 local terms energy: -185.097636 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: -133.200 (S_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: 399 Temperature: 0.950000 Total energy: -720.415183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.415183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.215183 (E_RNA) where: Base-Base interactions energy: -411.383 where: short stacking energy: -162.275 Base-Backbone interact. energy: 2.012 local terms energy: -177.844063 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -705.347420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.347420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.947420 (E_RNA) where: Base-Base interactions energy: -401.880 where: short stacking energy: -155.686 Base-Backbone interact. energy: 1.439 local terms energy: -173.505746 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -716.423696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.423696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.223696 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -149.386 Base-Backbone interact. energy: 0.418 local terms energy: -172.663443 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -11.065 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: -133.200 (S_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: 399 Temperature: 1.100000 Total energy: -713.036896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.036896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.236896 (E_RNA) where: Base-Base interactions energy: -411.307 where: short stacking energy: -164.531 Base-Backbone interact. energy: 1.370 local terms energy: -175.300097 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: -127.800 (S_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: 399 Temperature: 1.150000 Total energy: -709.758050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.758050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358050 (E_RNA) where: Base-Base interactions energy: -403.309 where: short stacking energy: -160.455 Base-Backbone interact. energy: 2.119 local terms energy: -177.168354 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -714.793379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.793379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.593379 (E_RNA) where: Base-Base interactions energy: -410.162 where: short stacking energy: -159.667 Base-Backbone interact. energy: 2.120 local terms energy: -173.550476 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -699.772446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.772446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.972446 (E_RNA) where: Base-Base interactions energy: -401.244 where: short stacking energy: -152.781 Base-Backbone interact. energy: 2.499 local terms energy: -173.227374 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -706.853758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.853758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.653758 (E_RNA) where: Base-Base interactions energy: -406.235 where: short stacking energy: -160.207 Base-Backbone interact. energy: 1.885 local terms energy: -169.304052 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: -133.200 (S_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: 399 Temperature: 1.350000 Total energy: -696.334259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.334259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.334259 (E_RNA) where: Base-Base interactions energy: -400.932 where: short stacking energy: -157.952 Base-Backbone interact. energy: 1.947 local terms energy: -171.349381 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -43.205 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: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -725.587451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.587451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.387451 (E_RNA) where: Base-Base interactions energy: -415.235 where: short stacking energy: -161.704 Base-Backbone interact. energy: 2.063 local terms energy: -179.215840 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -720.171641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.171641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.771641 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -161.699 Base-Backbone interact. energy: 1.977 local terms energy: -178.554551 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -721.998949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.998949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.798949 (E_RNA) where: Base-Base interactions energy: -415.822 where: short stacking energy: -154.734 Base-Backbone interact. energy: 1.942 local terms energy: -174.919069 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -9.798 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -708.324995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.324995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.124995 (E_RNA) where: Base-Base interactions energy: -404.741 where: short stacking energy: -156.313 Base-Backbone interact. energy: 1.748 local terms energy: -172.131783 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: -133.200 (S_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: 400 Temperature: 1.100000 Total energy: -696.882905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.882905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.482905 (E_RNA) where: Base-Base interactions energy: -400.996 where: short stacking energy: -156.144 Base-Backbone interact. energy: 1.384 local terms energy: -165.871486 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -709.595884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.595884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.395884 (E_RNA) where: Base-Base interactions energy: -404.928 where: short stacking energy: -159.847 Base-Backbone interact. energy: 1.399 local terms energy: -172.866589 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -714.685909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.685909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.485909 (E_RNA) where: Base-Base interactions energy: -407.911 where: short stacking energy: -162.217 Base-Backbone interact. energy: 1.762 local terms energy: -175.336372 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -692.870521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.870521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.470521 (E_RNA) where: Base-Base interactions energy: -394.487 where: short stacking energy: -156.946 Base-Backbone interact. energy: 1.329 local terms energy: -168.312120 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -695.352318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.352318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.552318 (E_RNA) where: Base-Base interactions energy: -402.405 where: short stacking energy: -149.717 Base-Backbone interact. energy: 1.309 local terms energy: -166.455533 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: -127.800 (S_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: 400 Temperature: 1.350000 Total energy: -698.418490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.418490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.018490 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -150.940 Base-Backbone interact. energy: 2.179 local terms energy: -171.497443 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -728.726723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.726723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.526723 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -167.347 Base-Backbone interact. energy: 3.020 local terms energy: -178.333947 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -720.396914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.396914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.196914 (E_RNA) where: Base-Base interactions energy: -406.463 where: short stacking energy: -159.093 Base-Backbone interact. energy: 1.170 local terms energy: -181.903235 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -722.923316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.923316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.923316 (E_RNA) where: Base-Base interactions energy: -423.960 where: short stacking energy: -163.582 Base-Backbone interact. energy: 2.442 local terms energy: -175.404831 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -27.995 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: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -710.292152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.292152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.092152 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -157.277 Base-Backbone interact. energy: 2.102 local terms energy: -172.250356 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -11.788 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -695.622144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.622144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.022144 (E_RNA) where: Base-Base interactions energy: -403.206 where: short stacking energy: -154.220 Base-Backbone interact. energy: 2.156 local terms energy: -164.971938 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -712.078857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.078857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.878857 (E_RNA) where: Base-Base interactions energy: -400.747 where: short stacking energy: -157.971 Base-Backbone interact. energy: 2.050 local terms energy: -180.182011 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: -133.200 (S_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: 401 Temperature: 1.200000 Total energy: -714.292833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.292833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.092833 (E_RNA) where: Base-Base interactions energy: -406.969 where: short stacking energy: -161.599 Base-Backbone interact. energy: 1.720 local terms energy: -175.844080 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -10.799 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -695.369053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.369053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.369053 (E_RNA) where: Base-Base interactions energy: -395.831 where: short stacking energy: -153.738 Base-Backbone interact. energy: 1.213 local terms energy: -174.751064 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -28.361 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: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -692.669387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.669387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.669387 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -156.104 Base-Backbone interact. energy: 2.045 local terms energy: -171.202256 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -690.625825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.625825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.225825 (E_RNA) where: Base-Base interactions energy: -389.724 where: short stacking energy: -149.348 Base-Backbone interact. energy: 1.970 local terms energy: -171.472158 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -726.878465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.878465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.678465 (E_RNA) where: Base-Base interactions energy: -415.495 where: short stacking energy: -164.496 Base-Backbone interact. energy: 2.091 local terms energy: -180.273745 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: -133.200 (S_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: 402 Temperature: 0.950000 Total energy: -726.303432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.303432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.903432 (E_RNA) where: Base-Base interactions energy: -416.641 where: short stacking energy: -164.281 Base-Backbone interact. energy: 1.779 local terms energy: -180.041159 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -716.837790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.837790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.637790 (E_RNA) where: Base-Base interactions energy: -410.463 where: short stacking energy: -157.738 Base-Backbone interact. energy: 1.553 local terms energy: -174.727421 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: -133.200 (S_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: 402 Temperature: 1.050000 Total energy: -725.468390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.468390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.068390 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -168.104 Base-Backbone interact. energy: 1.988 local terms energy: -177.684040 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -722.291563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.291563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.091563 (E_RNA) where: Base-Base interactions energy: -414.306 where: short stacking energy: -163.962 Base-Backbone interact. energy: 2.108 local terms energy: -176.894285 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -703.590964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.590964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.990964 (E_RNA) where: Base-Base interactions energy: -409.554 where: short stacking energy: -153.749 Base-Backbone interact. energy: 2.156 local terms energy: -166.593504 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: -129.600 (S_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: -702.082879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.082879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.082879 (E_RNA) where: Base-Base interactions energy: -402.693 where: short stacking energy: -155.569 Base-Backbone interact. energy: 1.005 local terms energy: -174.394948 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -10.611 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -700.526220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.526220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.326220 (E_RNA) where: Base-Base interactions energy: -394.807 where: short stacking energy: -149.080 Base-Backbone interact. energy: 1.977 local terms energy: -174.496358 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: -133.200 (S_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: 402 Temperature: 1.300000 Total energy: -683.474529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.474529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.674529 (E_RNA) where: Base-Base interactions energy: -393.107 where: short stacking energy: -150.482 Base-Backbone interact. energy: 3.184 local terms energy: -165.752421 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -11.790 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: -127.800 (S_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: 402 Temperature: 1.350000 Total energy: -690.844582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.844582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.244582 (E_RNA) where: Base-Base interactions energy: -397.061 where: short stacking energy: -150.240 Base-Backbone interact. energy: 1.786 local terms energy: -165.969591 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -718.391979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.391979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.191979 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -159.004 Base-Backbone interact. energy: 1.935 local terms energy: -171.097554 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: -133.200 (S_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: -721.958641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.958641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.158641 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -156.181 Base-Backbone interact. energy: 0.665 local terms energy: -179.572504 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -722.687078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.687078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.487078 (E_RNA) where: Base-Base interactions energy: -414.408 where: short stacking energy: -161.130 Base-Backbone interact. energy: 1.205 local terms energy: -176.284295 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: -133.200 (S_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: 403 Temperature: 1.050000 Total energy: -715.618194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.618194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.418194 (E_RNA) where: Base-Base interactions energy: -413.202 where: short stacking energy: -168.820 Base-Backbone interact. energy: 1.944 local terms energy: -171.159664 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: -133.200 (S_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: 403 Temperature: 1.100000 Total energy: -704.793583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.793583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.793583 (E_RNA) where: Base-Base interactions energy: -401.162 where: short stacking energy: -153.897 Base-Backbone interact. energy: 1.966 local terms energy: -179.597729 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -699.785223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.785223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.785223 (E_RNA) where: Base-Base interactions energy: -401.847 where: short stacking energy: -158.763 Base-Backbone interact. energy: 3.605 local terms energy: -175.543344 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -11.086 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -697.964479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.964479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.964479 (E_RNA) where: Base-Base interactions energy: -402.444 where: short stacking energy: -158.739 Base-Backbone interact. energy: 2.046 local terms energy: -171.567010 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -9.020 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -29.979 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: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -681.726982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.726982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.926982 (E_RNA) where: Base-Base interactions energy: -388.274 where: short stacking energy: -145.579 Base-Backbone interact. energy: 1.547 local terms energy: -167.200412 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -701.602989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.602989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.002989 (E_RNA) where: Base-Base interactions energy: -403.077 where: short stacking energy: -147.571 Base-Backbone interact. energy: 1.918 local terms energy: -170.843612 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -10.778 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: -129.600 (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: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -696.910208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.910208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.310208 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -159.327 Base-Backbone interact. energy: 0.808 local terms energy: -168.611512 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -10.797 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -715.439811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.439811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.439811 (E_RNA) where: Base-Base interactions energy: -414.631 where: short stacking energy: -161.765 Base-Backbone interact. energy: 1.868 local terms energy: -176.676280 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -29.271 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: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -723.949062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.949062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.749062 (E_RNA) where: Base-Base interactions energy: -411.068 where: short stacking energy: -165.707 Base-Backbone interact. energy: 1.917 local terms energy: -181.598451 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: -133.200 (S_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: 404 Temperature: 1.000000 Total energy: -720.648248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.648248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.448248 (E_RNA) where: Base-Base interactions energy: -408.558 where: short stacking energy: -161.140 Base-Backbone interact. energy: 1.697 local terms energy: -180.586877 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -719.413965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.413965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.013965 (E_RNA) where: Base-Base interactions energy: -414.007 where: short stacking energy: -166.162 Base-Backbone interact. energy: 2.241 local terms energy: -176.248016 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -702.640705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.640705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.840705 (E_RNA) where: Base-Base interactions energy: -402.753 where: short stacking energy: -158.490 Base-Backbone interact. energy: 0.900 local terms energy: -172.988082 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -8.508 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -701.842282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.842282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.042282 (E_RNA) where: Base-Base interactions energy: -406.382 where: short stacking energy: -156.866 Base-Backbone interact. energy: 1.779 local terms energy: -169.438953 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -698.529801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.529801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.529801 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -156.518 Base-Backbone interact. energy: 1.830 local terms energy: -174.895264 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -30.425 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: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -689.185225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.185225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.585225 (E_RNA) where: Base-Base interactions energy: -397.864 where: short stacking energy: -147.869 Base-Backbone interact. energy: 1.987 local terms energy: -163.707634 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: -129.600 (S_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: 404 Temperature: 1.300000 Total energy: -694.674381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.674381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.874381 (E_RNA) where: Base-Base interactions energy: -398.362 where: short stacking energy: -157.413 Base-Backbone interact. energy: 1.780 local terms energy: -170.292302 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: -127.800 (S_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: 404 Temperature: 1.350000 Total energy: -711.030660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.030660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.830660 (E_RNA) where: Base-Base interactions energy: -409.551 where: short stacking energy: -163.222 Base-Backbone interact. energy: 2.121 local terms energy: -170.400377 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: -133.200 (S_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: -723.416727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.416727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.016727 (E_RNA) where: Base-Base interactions energy: -413.442 where: short stacking energy: -164.857 Base-Backbone interact. energy: 1.980 local terms energy: -180.554463 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -12.066 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -723.680832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.680832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.480832 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -163.102 Base-Backbone interact. energy: 2.159 local terms energy: -179.667874 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -723.460490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.460490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.060490 (E_RNA) where: Base-Base interactions energy: -418.214 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.192 local terms energy: -173.654323 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -702.333055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.333055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.533055 (E_RNA) where: Base-Base interactions energy: -405.063 where: short stacking energy: -162.224 Base-Backbone interact. energy: 2.627 local terms energy: -172.097513 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -726.310352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.310352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.110352 (E_RNA) where: Base-Base interactions energy: -416.988 where: short stacking energy: -167.599 Base-Backbone interact. energy: 1.241 local terms energy: -177.362844 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: -133.200 (S_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: 405 Temperature: 1.150000 Total energy: -698.427279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.427279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.627279 (E_RNA) where: Base-Base interactions energy: -398.627 where: short stacking energy: -155.317 Base-Backbone interact. energy: 0.688 local terms energy: -172.689177 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -707.507071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.507071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.107071 (E_RNA) where: Base-Base interactions energy: -401.963 where: short stacking energy: -159.231 Base-Backbone interact. energy: 1.959 local terms energy: -176.103995 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -12.048 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -690.600582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.600582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.800582 (E_RNA) where: Base-Base interactions energy: -400.632 where: short stacking energy: -155.292 Base-Backbone interact. energy: 0.895 local terms energy: -163.062971 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -693.162373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.162373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562373 (E_RNA) where: Base-Base interactions energy: -393.935 where: short stacking energy: -149.179 Base-Backbone interact. energy: 1.864 local terms energy: -171.491130 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: -129.600 (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: 405 Temperature: 1.350000 Total energy: -691.442309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.442309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.842309 (E_RNA) where: Base-Base interactions energy: -391.538 where: short stacking energy: -153.203 Base-Backbone interact. energy: 0.752 local terms energy: -171.056003 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -724.185953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.185953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.785953 (E_RNA) where: Base-Base interactions energy: -413.146 where: short stacking energy: -165.020 Base-Backbone interact. energy: 1.834 local terms energy: -181.474242 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -722.690552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.690552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.290552 (E_RNA) where: Base-Base interactions energy: -412.947 where: short stacking energy: -166.107 Base-Backbone interact. energy: 1.401 local terms energy: -179.745006 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: -131.400 (S_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: 406 Temperature: 1.000000 Total energy: -710.498738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.498738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.098738 (E_RNA) where: Base-Base interactions energy: -407.105 where: short stacking energy: -156.120 Base-Backbone interact. energy: 2.622 local terms energy: -174.615703 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -721.588598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.588598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.388598 (E_RNA) where: Base-Base interactions energy: -412.963 where: short stacking energy: -161.797 Base-Backbone interact. energy: 1.298 local terms energy: -176.723711 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -710.090210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.090210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.690210 (E_RNA) where: Base-Base interactions energy: -409.630 where: short stacking energy: -159.291 Base-Backbone interact. energy: 1.608 local terms energy: -170.667480 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -10.260 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -698.864125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.864125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.864125 (E_RNA) where: Base-Base interactions energy: -404.480 where: short stacking energy: -156.620 Base-Backbone interact. energy: 1.921 local terms energy: -170.305124 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -25.068 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: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -709.271552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.271552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.071552 (E_RNA) where: Base-Base interactions energy: -408.283 where: short stacking energy: -159.581 Base-Backbone interact. energy: 1.964 local terms energy: -169.752369 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -712.867628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.867628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.667628 (E_RNA) where: Base-Base interactions energy: -406.865 where: short stacking energy: -157.189 Base-Backbone interact. energy: 2.094 local terms energy: -174.896717 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: -133.200 (S_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: 406 Temperature: 1.300000 Total energy: -696.303315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.303315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.303315 (E_RNA) where: Base-Base interactions energy: -395.983 where: short stacking energy: -157.587 Base-Backbone interact. energy: 1.269 local terms energy: -175.589883 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -28.841 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: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -694.102345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.102345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.302345 (E_RNA) where: Base-Base interactions energy: -399.062 where: short stacking energy: -150.882 Base-Backbone interact. energy: 3.761 local terms energy: -171.001254 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -720.621037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.621037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.421037 (E_RNA) where: Base-Base interactions energy: -416.481 where: short stacking energy: -169.034 Base-Backbone interact. energy: 2.130 local terms energy: -173.070380 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: -133.200 (S_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: 407 Temperature: 0.950000 Total energy: -723.979392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.979392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779392 (E_RNA) where: Base-Base interactions energy: -413.626 where: short stacking energy: -165.619 Base-Backbone interact. energy: 2.952 local terms energy: -180.104995 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: -133.200 (S_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: 407 Temperature: 1.000000 Total energy: -710.717660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.717660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.517660 (E_RNA) where: Base-Base interactions energy: -409.137 where: short stacking energy: -162.983 Base-Backbone interact. energy: 3.088 local terms energy: -171.469323 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: -133.200 (S_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: 407 Temperature: 1.050000 Total energy: -719.307115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.307115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.107115 (E_RNA) where: Base-Base interactions energy: -410.560 where: short stacking energy: -163.396 Base-Backbone interact. energy: 1.937 local terms energy: -177.484400 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -709.623232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.623232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.423232 (E_RNA) where: Base-Base interactions energy: -399.020 where: short stacking energy: -158.004 Base-Backbone interact. energy: 2.924 local terms energy: -180.326703 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: -133.200 (S_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: 407 Temperature: 1.150000 Total energy: -700.838015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.838015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.438015 (E_RNA) where: Base-Base interactions energy: -400.656 where: short stacking energy: -158.922 Base-Backbone interact. energy: 1.974 local terms energy: -170.756781 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -710.285183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.285183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.085183 (E_RNA) where: Base-Base interactions energy: -403.878 where: short stacking energy: -157.169 Base-Backbone interact. energy: 2.714 local terms energy: -175.920977 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -12.094 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -700.693859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.693859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.093859 (E_RNA) where: Base-Base interactions energy: -406.373 where: short stacking energy: -158.769 Base-Backbone interact. energy: 1.992 local terms energy: -166.712478 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -688.853021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.853021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.053021 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -149.251 Base-Backbone interact. energy: 0.357 local terms energy: -167.914579 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: -127.800 (S_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: 407 Temperature: 1.350000 Total energy: -695.367915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.367915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.767915 (E_RNA) where: Base-Base interactions energy: -395.467 where: short stacking energy: -148.055 Base-Backbone interact. energy: 2.016 local terms energy: -172.317512 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -728.264986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.264986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.064986 (E_RNA) where: Base-Base interactions energy: -413.511 where: short stacking energy: -165.976 Base-Backbone interact. energy: 2.452 local terms energy: -184.006754 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -720.549914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.549914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.349914 (E_RNA) where: Base-Base interactions energy: -407.031 where: short stacking energy: -162.571 Base-Backbone interact. energy: 1.702 local terms energy: -182.021064 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -724.269393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.269393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.869393 (E_RNA) where: Base-Base interactions energy: -416.334 where: short stacking energy: -166.208 Base-Backbone interact. energy: 1.050 local terms energy: -177.585341 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -708.858878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.858878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.458878 (E_RNA) where: Base-Base interactions energy: -403.052 where: short stacking energy: -158.487 Base-Backbone interact. energy: 2.027 local terms energy: -176.434120 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -700.291254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.291254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.491254 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -157.814 Base-Backbone interact. energy: 0.850 local terms energy: -170.511260 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: -127.800 (S_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: 408 Temperature: 1.150000 Total energy: -696.483448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.483448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.683448 (E_RNA) where: Base-Base interactions energy: -402.661 where: short stacking energy: -151.631 Base-Backbone interact. energy: 1.069 local terms energy: -167.091439 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -704.751497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.751497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.351497 (E_RNA) where: Base-Base interactions energy: -405.174 where: short stacking energy: -153.917 Base-Backbone interact. energy: 1.156 local terms energy: -169.333439 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -11.277 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -696.811414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.811414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.011414 (E_RNA) where: Base-Base interactions energy: -401.501 where: short stacking energy: -156.033 Base-Backbone interact. energy: 0.833 local terms energy: -168.342805 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -702.714228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.714228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.114228 (E_RNA) where: Base-Base interactions energy: -401.323 where: short stacking energy: -158.620 Base-Backbone interact. energy: 2.103 local terms energy: -173.894400 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: -129.600 (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: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -697.110510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.110510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.910510 (E_RNA) where: Base-Base interactions energy: -393.959 where: short stacking energy: -153.689 Base-Backbone interact. energy: 2.068 local terms energy: -172.019126 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: -133.200 (S_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: 409 Temperature: 0.900000 Total energy: -725.602374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.602374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.402374 (E_RNA) where: Base-Base interactions energy: -412.713 where: short stacking energy: -164.233 Base-Backbone interact. energy: 2.108 local terms energy: -181.797945 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -716.351683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.351683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.151683 (E_RNA) where: Base-Base interactions energy: -405.259 where: short stacking energy: -157.301 Base-Backbone interact. energy: 1.509 local terms energy: -179.402473 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: -133.200 (S_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: -724.832703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.832703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.632703 (E_RNA) where: Base-Base interactions energy: -412.919 where: short stacking energy: -164.936 Base-Backbone interact. energy: 1.971 local terms energy: -180.684518 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -696.346408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.346408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.546408 (E_RNA) where: Base-Base interactions energy: -396.088 where: short stacking energy: -148.112 Base-Backbone interact. energy: 1.199 local terms energy: -173.657385 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -709.884540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.884540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.084540 (E_RNA) where: Base-Base interactions energy: -409.292 where: short stacking energy: -158.167 Base-Backbone interact. energy: 0.950 local terms energy: -173.743062 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: -127.800 (S_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: -709.230542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.230542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.030542 (E_RNA) where: Base-Base interactions energy: -401.186 where: short stacking energy: -155.543 Base-Backbone interact. energy: 1.937 local terms energy: -176.782332 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: -133.200 (S_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: 409 Temperature: 1.200000 Total energy: -694.325507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.325507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.525507 (E_RNA) where: Base-Base interactions energy: -396.579 where: short stacking energy: -152.364 Base-Backbone interact. energy: 1.470 local terms energy: -171.417444 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: -127.800 (S_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: 409 Temperature: 1.250000 Total energy: -693.297078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.297078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.497078 (E_RNA) where: Base-Base interactions energy: -392.049 where: short stacking energy: -152.157 Base-Backbone interact. energy: 1.971 local terms energy: -175.418872 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -687.635577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.635577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.835577 (E_RNA) where: Base-Base interactions energy: -397.577 where: short stacking energy: -153.058 Base-Backbone interact. energy: 2.072 local terms energy: -164.330071 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -708.524614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.524614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.724614 (E_RNA) where: Base-Base interactions energy: -402.246 where: short stacking energy: -157.954 Base-Backbone interact. energy: 1.434 local terms energy: -179.912620 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -717.751668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.751668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.551668 (E_RNA) where: Base-Base interactions energy: -411.180 where: short stacking energy: -163.148 Base-Backbone interact. energy: 2.165 local terms energy: -175.536708 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: -133.200 (S_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: 410 Temperature: 0.950000 Total energy: -721.623587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.623587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.423587 (E_RNA) where: Base-Base interactions energy: -411.353 where: short stacking energy: -163.229 Base-Backbone interact. energy: 1.890 local terms energy: -178.961158 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -704.814577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.814577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.214577 (E_RNA) where: Base-Base interactions energy: -405.365 where: short stacking energy: -157.453 Base-Backbone interact. energy: 1.687 local terms energy: -171.536487 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -725.442318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.442318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.242318 (E_RNA) where: Base-Base interactions energy: -413.862 where: short stacking energy: -164.750 Base-Backbone interact. energy: 1.975 local terms energy: -180.355095 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: -133.200 (S_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: -720.359365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.359365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.959365 (E_RNA) where: Base-Base interactions energy: -410.641 where: short stacking energy: -165.907 Base-Backbone interact. energy: 1.717 local terms energy: -180.035020 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -696.818109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.818109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.018109 (E_RNA) where: Base-Base interactions energy: -401.847 where: short stacking energy: -158.466 Base-Backbone interact. energy: 1.957 local terms energy: -169.128838 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -699.134423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.134423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.134423 (E_RNA) where: Base-Base interactions energy: -400.696 where: short stacking energy: -157.234 Base-Backbone interact. energy: 1.490 local terms energy: -173.928187 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -29.413 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: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -704.160382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.160382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.760382 (E_RNA) where: Base-Base interactions energy: -400.611 where: short stacking energy: -159.108 Base-Backbone interact. energy: 2.135 local terms energy: -174.283641 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -697.858356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.858356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.658356 (E_RNA) where: Base-Base interactions energy: -396.675 where: short stacking energy: -146.147 Base-Backbone interact. energy: 1.619 local terms energy: -169.603162 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -692.693289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.693289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.893289 (E_RNA) where: Base-Base interactions energy: -393.234 where: short stacking energy: -157.198 Base-Backbone interact. energy: 1.573 local terms energy: -173.232523 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -719.003390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.003390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.803390 (E_RNA) where: Base-Base interactions energy: -410.241 where: short stacking energy: -160.020 Base-Backbone interact. energy: 1.795 local terms energy: -177.357259 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -717.377316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.377316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.177316 (E_RNA) where: Base-Base interactions energy: -410.412 where: short stacking energy: -161.687 Base-Backbone interact. energy: 2.368 local terms energy: -176.133372 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -702.717230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.717230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.917230 (E_RNA) where: Base-Base interactions energy: -406.599 where: short stacking energy: -160.902 Base-Backbone interact. energy: 2.457 local terms energy: -170.776100 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: -127.800 (S_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: 411 Temperature: 1.050000 Total energy: -717.714987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.714987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.514987 (E_RNA) where: Base-Base interactions energy: -411.056 where: short stacking energy: -164.412 Base-Backbone interact. energy: 1.928 local terms energy: -175.387390 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: -133.200 (S_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: 411 Temperature: 1.100000 Total energy: -709.321227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.321227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.121227 (E_RNA) where: Base-Base interactions energy: -402.629 where: short stacking energy: -164.790 Base-Backbone interact. energy: 1.973 local terms energy: -175.465312 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: -133.200 (S_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: 411 Temperature: 1.150000 Total energy: -699.550367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.550367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.750367 (E_RNA) where: Base-Base interactions energy: -399.414 where: short stacking energy: -153.117 Base-Backbone interact. energy: 1.565 local terms energy: -173.900917 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -693.094688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.094688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.294688 (E_RNA) where: Base-Base interactions energy: -392.334 where: short stacking energy: -154.449 Base-Backbone interact. energy: 1.364 local terms energy: -174.324876 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -708.417641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.417641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.217641 (E_RNA) where: Base-Base interactions energy: -403.822 where: short stacking energy: -152.631 Base-Backbone interact. energy: 2.109 local terms energy: -173.504513 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: -133.200 (S_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: 411 Temperature: 1.300000 Total energy: -694.618856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.618856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.018856 (E_RNA) where: Base-Base interactions energy: -399.555 where: short stacking energy: -158.862 Base-Backbone interact. energy: 0.523 local terms energy: -165.986342 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: -129.600 (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: 411 Temperature: 1.350000 Total energy: -703.795632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.795632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.595632 (E_RNA) where: Base-Base interactions energy: -400.299 where: short stacking energy: -154.017 Base-Backbone interact. energy: 1.497 local terms energy: -171.793697 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: -133.200 (S_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: 412 Temperature: 0.900000 Total energy: -717.079580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.079580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.679580 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -162.830 Base-Backbone interact. energy: 2.026 local terms energy: -178.814619 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -715.549231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.549231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.349231 (E_RNA) where: Base-Base interactions energy: -402.554 where: short stacking energy: -157.581 Base-Backbone interact. energy: 2.136 local terms energy: -181.931277 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: -133.200 (S_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: 412 Temperature: 1.000000 Total energy: -713.945863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.945863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.745863 (E_RNA) where: Base-Base interactions energy: -409.820 where: short stacking energy: -162.909 Base-Backbone interact. energy: 1.908 local terms energy: -172.833857 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -715.143611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.143611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.943611 (E_RNA) where: Base-Base interactions energy: -412.310 where: short stacking energy: -156.727 Base-Backbone interact. energy: 1.918 local terms energy: -171.551776 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -9.350 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: -133.200 (S_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: 412 Temperature: 1.100000 Total energy: -703.698371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.698371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.298371 (E_RNA) where: Base-Base interactions energy: -404.932 where: short stacking energy: -161.892 Base-Backbone interact. energy: 1.247 local terms energy: -168.613315 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -702.763367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.763367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.763367 (E_RNA) where: Base-Base interactions energy: -404.633 where: short stacking energy: -157.805 Base-Backbone interact. energy: 2.086 local terms energy: -174.216508 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -697.074919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.074919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.874919 (E_RNA) where: Base-Base interactions energy: -391.810 where: short stacking energy: -152.723 Base-Backbone interact. energy: 1.213 local terms energy: -173.278176 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -697.566362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.566362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.766362 (E_RNA) where: Base-Base interactions energy: -398.395 where: short stacking energy: -155.204 Base-Backbone interact. energy: 1.286 local terms energy: -172.657757 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -687.822037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.822037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.022037 (E_RNA) where: Base-Base interactions energy: -404.172 where: short stacking energy: -145.435 Base-Backbone interact. energy: 3.481 local terms energy: -159.331787 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -9.555 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: -127.800 (S_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: 412 Temperature: 1.350000 Total energy: -694.486710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.486710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.686710 (E_RNA) where: Base-Base interactions energy: -403.641 where: short stacking energy: -151.083 Base-Backbone interact. energy: 2.019 local terms energy: -165.065495 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -718.564966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.564966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.364966 (E_RNA) where: Base-Base interactions energy: -408.258 where: short stacking energy: -162.680 Base-Backbone interact. energy: 2.190 local terms energy: -179.297375 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -715.829798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.829798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.629798 (E_RNA) where: Base-Base interactions energy: -408.128 where: short stacking energy: -161.402 Base-Backbone interact. energy: 2.056 local terms energy: -176.558564 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -714.426073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.426073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.226073 (E_RNA) where: Base-Base interactions energy: -410.000 where: short stacking energy: -162.581 Base-Backbone interact. energy: 2.103 local terms energy: -173.329322 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -715.375304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.375304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.175304 (E_RNA) where: Base-Base interactions energy: -404.518 where: short stacking energy: -155.273 Base-Backbone interact. energy: 2.152 local terms energy: -179.809383 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -703.123226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.123226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.323226 (E_RNA) where: Base-Base interactions energy: -412.009 where: short stacking energy: -154.016 Base-Backbone interact. energy: 1.911 local terms energy: -165.225139 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -8.776 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -713.093560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.093560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.893560 (E_RNA) where: Base-Base interactions energy: -404.981 where: short stacking energy: -160.942 Base-Backbone interact. energy: 2.031 local terms energy: -176.943600 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: -133.200 (S_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: 413 Temperature: 1.200000 Total energy: -700.544819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.544819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.344819 (E_RNA) where: Base-Base interactions energy: -396.678 where: short stacking energy: -150.085 Base-Backbone interact. energy: 2.162 local terms energy: -172.828531 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -10.596 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -710.370795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.370795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.170795 (E_RNA) where: Base-Base interactions energy: -408.104 where: short stacking energy: -159.952 Base-Backbone interact. energy: 1.828 local terms energy: -170.894273 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -699.435562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.435562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.635562 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -152.245 Base-Backbone interact. energy: 2.105 local terms energy: -168.922880 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -7.840 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: -127.800 (S_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: 413 Temperature: 1.350000 Total energy: -705.945007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.945007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.545007 (E_RNA) where: Base-Base interactions energy: -402.547 where: short stacking energy: -161.802 Base-Backbone interact. energy: 1.279 local terms energy: -173.276127 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -718.448272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.448272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.848272 (E_RNA) where: Base-Base interactions energy: -414.422 where: short stacking energy: -156.868 Base-Backbone interact. energy: 1.170 local terms energy: -175.596448 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -719.182931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.182931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.982931 (E_RNA) where: Base-Base interactions energy: -410.925 where: short stacking energy: -162.804 Base-Backbone interact. energy: 2.015 local terms energy: -177.072575 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -702.851046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.851046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.251046 (E_RNA) where: Base-Base interactions energy: -401.052 where: short stacking energy: -157.767 Base-Backbone interact. energy: 2.125 local terms energy: -174.324225 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -702.806498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.806498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.606498 (E_RNA) where: Base-Base interactions energy: -405.328 where: short stacking energy: -154.855 Base-Backbone interact. energy: 2.664 local terms energy: -166.942574 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -10.626 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -719.271145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.271145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.071145 (E_RNA) where: Base-Base interactions energy: -411.389 where: short stacking energy: -161.592 Base-Backbone interact. energy: 1.121 local terms energy: -175.803067 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -700.108724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.108724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.308724 (E_RNA) where: Base-Base interactions energy: -403.843 where: short stacking energy: -160.567 Base-Backbone interact. energy: 2.210 local terms energy: -170.676639 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -703.130394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.130394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.730394 (E_RNA) where: Base-Base interactions energy: -406.076 where: short stacking energy: -150.419 Base-Backbone interact. energy: 5.664 local terms energy: -171.318599 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -694.883023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.883023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.483023 (E_RNA) where: Base-Base interactions energy: -397.360 where: short stacking energy: -154.731 Base-Backbone interact. energy: 2.396 local terms energy: -168.518821 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -10.504 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -696.025380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.025380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.025380 (E_RNA) where: Base-Base interactions energy: -401.741 where: short stacking energy: -154.184 Base-Backbone interact. energy: 1.938 local terms energy: -170.222257 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -10.377 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -41.908 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: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -694.339273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.339273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.739273 (E_RNA) where: Base-Base interactions energy: -399.143 where: short stacking energy: -148.071 Base-Backbone interact. energy: 1.062 local terms energy: -166.658399 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -714.309952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.309952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.709952 (E_RNA) where: Base-Base interactions energy: -412.892 where: short stacking energy: -153.654 Base-Backbone interact. energy: 1.904 local terms energy: -173.721886 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: -129.600 (S_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: -712.800842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.800842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.800842 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -162.213 Base-Backbone interact. energy: 1.969 local terms energy: -174.543088 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -11.368 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -42.548 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: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -716.847205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.847205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.047205 (E_RNA) where: Base-Base interactions energy: -418.104 where: short stacking energy: -162.095 Base-Backbone interact. energy: 4.920 local terms energy: -175.863311 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: -127.800 (S_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: 415 Temperature: 1.050000 Total energy: -713.881345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.881345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.681345 (E_RNA) where: Base-Base interactions energy: -409.073 where: short stacking energy: -161.862 Base-Backbone interact. energy: 1.979 local terms energy: -173.587657 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -707.145555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.145555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.345555 (E_RNA) where: Base-Base interactions energy: -401.977 where: short stacking energy: -161.369 Base-Backbone interact. energy: 2.002 local terms energy: -179.371476 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: -127.800 (S_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: 415 Temperature: 1.150000 Total energy: -698.547682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.547682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.747682 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -158.693 Base-Backbone interact. energy: 0.704 local terms energy: -165.597495 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -701.435462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.435462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.635462 (E_RNA) where: Base-Base interactions energy: -406.389 where: short stacking energy: -154.253 Base-Backbone interact. energy: 2.383 local terms energy: -169.628685 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -12.826 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: -127.800 (S_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: 415 Temperature: 1.250000 Total energy: -696.172119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.172119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.172119 (E_RNA) where: Base-Base interactions energy: -402.669 where: short stacking energy: -151.153 Base-Backbone interact. energy: 0.011 local terms energy: -167.513796 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -41.801 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: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -692.374615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.374615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.174615 (E_RNA) where: Base-Base interactions energy: -395.894 where: short stacking energy: -154.080 Base-Backbone interact. energy: 2.040 local terms energy: -165.320868 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -696.684713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.684713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.884713 (E_RNA) where: Base-Base interactions energy: -403.187 where: short stacking energy: -153.700 Base-Backbone interact. energy: 0.831 local terms energy: -166.528577 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -10.608 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -708.817693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.817693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.217693 (E_RNA) where: Base-Base interactions energy: -407.827 where: short stacking energy: -162.764 Base-Backbone interact. energy: 0.853 local terms energy: -172.243336 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -721.982633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.982633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.782633 (E_RNA) where: Base-Base interactions energy: -410.179 where: short stacking energy: -165.790 Base-Backbone interact. energy: 2.229 local terms energy: -180.832349 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -711.632037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.632037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.232037 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -162.571 Base-Backbone interact. energy: 1.742 local terms energy: -172.256356 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -709.268247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.268247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.268247 (E_RNA) where: Base-Base interactions energy: -411.404 where: short stacking energy: -160.420 Base-Backbone interact. energy: 2.726 local terms energy: -174.590494 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -28.624 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: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -708.701998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.701998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.501998 (E_RNA) where: Base-Base interactions energy: -404.115 where: short stacking energy: -161.386 Base-Backbone interact. energy: 2.025 local terms energy: -173.411698 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: -133.200 (S_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: 416 Temperature: 1.150000 Total energy: -694.355471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.355471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.555471 (E_RNA) where: Base-Base interactions energy: -397.585 where: short stacking energy: -151.135 Base-Backbone interact. energy: 1.073 local terms energy: -170.042535 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -10.587 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -693.569367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.569367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.769367 (E_RNA) where: Base-Base interactions energy: -397.217 where: short stacking energy: -160.067 Base-Backbone interact. energy: 2.157 local terms energy: -170.708694 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -706.928377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.928377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.328377 (E_RNA) where: Base-Base interactions energy: -402.561 where: short stacking energy: -154.964 Base-Backbone interact. energy: 2.160 local terms energy: -176.927395 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -701.815279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.815279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.615279 (E_RNA) where: Base-Base interactions energy: -401.904 where: short stacking energy: -152.364 Base-Backbone interact. energy: 2.085 local terms energy: -168.796353 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: -133.200 (S_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: 416 Temperature: 1.350000 Total energy: -688.245075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.245075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.445075 (E_RNA) where: Base-Base interactions energy: -392.704 where: short stacking energy: -152.154 Base-Backbone interact. energy: 3.356 local terms energy: -171.097238 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -709.855274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.855274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.255274 (E_RNA) where: Base-Base interactions energy: -408.254 where: short stacking energy: -159.596 Base-Backbone interact. energy: 3.490 local terms energy: -175.490580 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -716.473498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.473498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.273498 (E_RNA) where: Base-Base interactions energy: -406.831 where: short stacking energy: -164.818 Base-Backbone interact. energy: 2.262 local terms energy: -178.704717 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -12.319 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: -133.200 (S_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: 417 Temperature: 1.000000 Total energy: -723.568429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.568429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.368429 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -165.043 Base-Backbone interact. energy: 2.310 local terms energy: -181.668142 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -716.394450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.394450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.194450 (E_RNA) where: Base-Base interactions energy: -408.241 where: short stacking energy: -159.096 Base-Backbone interact. energy: 1.272 local terms energy: -176.225466 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -707.000220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.000220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.800220 (E_RNA) where: Base-Base interactions energy: -402.286 where: short stacking energy: -157.042 Base-Backbone interact. energy: 1.845 local terms energy: -173.358619 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: -133.200 (S_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: 417 Temperature: 1.150000 Total energy: -691.899385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.899385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.099385 (E_RNA) where: Base-Base interactions energy: -397.515 where: short stacking energy: -152.872 Base-Backbone interact. energy: 1.991 local terms energy: -168.576002 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -703.341523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.341523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.541523 (E_RNA) where: Base-Base interactions energy: -403.799 where: short stacking energy: -159.324 Base-Backbone interact. energy: 3.437 local terms energy: -175.178908 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -10.331 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -710.608732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.608732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.408732 (E_RNA) where: Base-Base interactions energy: -397.747 where: short stacking energy: -158.234 Base-Backbone interact. energy: 1.577 local terms energy: -181.239030 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -701.670629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.670629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.470629 (E_RNA) where: Base-Base interactions energy: -407.638 where: short stacking energy: -153.911 Base-Backbone interact. energy: 2.003 local terms energy: -162.835937 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: -133.200 (S_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: 417 Temperature: 1.350000 Total energy: -687.208407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.208407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.408407 (E_RNA) where: Base-Base interactions energy: -395.015 where: short stacking energy: -151.810 Base-Backbone interact. energy: 1.851 local terms energy: -166.244534 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -11.878 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -722.517492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.517492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.317492 (E_RNA) where: Base-Base interactions energy: -413.167 where: short stacking energy: -162.500 Base-Backbone interact. energy: 2.144 local terms energy: -178.294918 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: -133.200 (S_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: -710.603673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.603673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.803673 (E_RNA) where: Base-Base interactions energy: -408.517 where: short stacking energy: -158.963 Base-Backbone interact. energy: 0.882 local terms energy: -175.168899 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -720.681544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.681544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.481544 (E_RNA) where: Base-Base interactions energy: -411.559 where: short stacking energy: -162.279 Base-Backbone interact. energy: 1.636 local terms energy: -177.558795 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -12.608 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: -133.200 (S_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: 418 Temperature: 1.050000 Total energy: -720.633091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.633091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.433091 (E_RNA) where: Base-Base interactions energy: -412.089 where: short stacking energy: -165.335 Base-Backbone interact. energy: 3.000 local terms energy: -178.343649 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -693.525710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.525710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.725710 (E_RNA) where: Base-Base interactions energy: -396.910 where: short stacking energy: -152.773 Base-Backbone interact. energy: 1.927 local terms energy: -170.743149 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -706.835756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.835756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.635756 (E_RNA) where: Base-Base interactions energy: -402.293 where: short stacking energy: -154.854 Base-Backbone interact. energy: 2.031 local terms energy: -173.373901 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: -133.200 (S_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: 418 Temperature: 1.200000 Total energy: -699.738840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.738840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.938840 (E_RNA) where: Base-Base interactions energy: -401.778 where: short stacking energy: -159.289 Base-Backbone interact. energy: 3.163 local terms energy: -173.323749 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -708.482871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.482871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.282871 (E_RNA) where: Base-Base interactions energy: -407.074 where: short stacking energy: -159.258 Base-Backbone interact. energy: 1.608 local terms energy: -169.817321 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -690.833661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.833661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.833661 (E_RNA) where: Base-Base interactions energy: -405.294 where: short stacking energy: -157.163 Base-Backbone interact. energy: 2.138 local terms energy: -161.677192 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -7.329 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -41.731 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: 418 Temperature: 1.350000 Total energy: -692.182116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.182116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.182116 (E_RNA) where: Base-Base interactions energy: -404.816 where: short stacking energy: -160.085 Base-Backbone interact. energy: 0.962 local terms energy: -162.328562 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -22.975 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: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -726.792808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.792808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.592808 (E_RNA) where: Base-Base interactions energy: -414.253 where: short stacking energy: -164.833 Base-Backbone interact. energy: 1.956 local terms energy: -181.296427 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -720.184414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.184414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.984414 (E_RNA) where: Base-Base interactions energy: -410.136 where: short stacking energy: -162.563 Base-Backbone interact. energy: 1.976 local terms energy: -178.824874 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -704.398914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.398914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.598914 (E_RNA) where: Base-Base interactions energy: -403.014 where: short stacking energy: -158.509 Base-Backbone interact. energy: 1.490 local terms energy: -175.075024 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -706.902392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.902392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.102392 (E_RNA) where: Base-Base interactions energy: -407.527 where: short stacking energy: -158.779 Base-Backbone interact. energy: 2.961 local terms energy: -174.537085 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -10.661 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -710.142007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.142007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.942007 (E_RNA) where: Base-Base interactions energy: -403.252 where: short stacking energy: -162.254 Base-Backbone interact. energy: 1.959 local terms energy: -175.648544 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: -133.200 (S_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: 419 Temperature: 1.150000 Total energy: -702.371253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.371253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571253 (E_RNA) where: Base-Base interactions energy: -402.431 where: short stacking energy: -160.283 Base-Backbone interact. energy: 0.764 local terms energy: -172.904235 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -9.519 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -717.622607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.622607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.422607 (E_RNA) where: Base-Base interactions energy: -410.825 where: short stacking energy: -162.720 Base-Backbone interact. energy: 2.019 local terms energy: -175.616809 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -701.698535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.698535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.298535 (E_RNA) where: Base-Base interactions energy: -395.833 where: short stacking energy: -150.257 Base-Backbone interact. energy: 1.468 local terms energy: -175.933034 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -699.518685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.518685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.118685 (E_RNA) where: Base-Base interactions energy: -398.900 where: short stacking energy: -155.089 Base-Backbone interact. energy: 2.814 local terms energy: -172.032958 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -688.567546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.567546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.567546 (E_RNA) where: Base-Base interactions energy: -390.912 where: short stacking energy: -146.504 Base-Backbone interact. energy: 2.183 local terms energy: -173.837767 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -29.369 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: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -724.755854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.755854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.555854 (E_RNA) where: Base-Base interactions energy: -412.725 where: short stacking energy: -162.909 Base-Backbone interact. energy: 2.136 local terms energy: -180.967095 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -713.011228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.011228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.811228 (E_RNA) where: Base-Base interactions energy: -405.077 where: short stacking energy: -157.374 Base-Backbone interact. energy: 2.048 local terms energy: -176.782863 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -11.397 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -705.584942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.584942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.184942 (E_RNA) where: Base-Base interactions energy: -398.965 where: short stacking energy: -155.248 Base-Backbone interact. energy: 1.855 local terms energy: -177.075915 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -704.711232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.711232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.111232 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -157.346 Base-Backbone interact. energy: 1.721 local terms energy: -175.205269 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -710.375210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.375210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.575210 (E_RNA) where: Base-Base interactions energy: -411.316 where: short stacking energy: -150.777 Base-Backbone interact. energy: 1.302 local terms energy: -172.561426 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -42.952 Dist. restrs. and SS energy: -127.800 (S_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: 420 Temperature: 1.150000 Total energy: -701.036137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.036137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.436137 (E_RNA) where: Base-Base interactions energy: -397.049 where: short stacking energy: -158.750 Base-Backbone interact. energy: 2.213 local terms energy: -176.600400 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: -129.600 (S_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: 420 Temperature: 1.200000 Total energy: -695.868419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.868419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.668419 (E_RNA) where: Base-Base interactions energy: -393.420 where: short stacking energy: -151.169 Base-Backbone interact. energy: 2.178 local terms energy: -171.426363 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -9.639 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: -133.200 (S_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: 420 Temperature: 1.250000 Total energy: -699.650704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.650704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.650704 (E_RNA) where: Base-Base interactions energy: -401.581 where: short stacking energy: -149.856 Base-Backbone interact. energy: 1.758 local terms energy: -173.828115 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -30.678 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: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -714.553531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.553531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.153531 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -157.106 Base-Backbone interact. energy: 2.076 local terms energy: -181.075081 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -693.598324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.598324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.198324 (E_RNA) where: Base-Base interactions energy: -392.706 where: short stacking energy: -153.458 Base-Backbone interact. energy: 1.811 local terms energy: -171.303366 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -724.760172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.760172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.560172 (E_RNA) where: Base-Base interactions energy: -412.094 where: short stacking energy: -163.910 Base-Backbone interact. energy: 1.395 local terms energy: -180.861919 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -719.476259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.476259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.276259 (E_RNA) where: Base-Base interactions energy: -409.343 where: short stacking energy: -165.102 Base-Backbone interact. energy: 1.889 local terms energy: -178.822342 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -721.324255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.324255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.924255 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -163.294 Base-Backbone interact. energy: 1.214 local terms energy: -175.834044 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -709.817205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.817205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.217205 (E_RNA) where: Base-Base interactions energy: -403.864 where: short stacking energy: -155.964 Base-Backbone interact. energy: 2.116 local terms energy: -178.468644 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -700.685078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.685078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.885078 (E_RNA) where: Base-Base interactions energy: -405.115 where: short stacking energy: -158.725 Base-Backbone interact. energy: 3.610 local terms energy: -171.380559 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: -127.800 (S_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: 421 Temperature: 1.150000 Total energy: -706.555818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.555818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.355818 (E_RNA) where: Base-Base interactions energy: -398.665 where: short stacking energy: -154.065 Base-Backbone interact. energy: 3.678 local terms energy: -178.368818 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: -133.200 (S_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: 421 Temperature: 1.200000 Total energy: -703.415348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.415348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.015348 (E_RNA) where: Base-Base interactions energy: -397.366 where: short stacking energy: -159.394 Base-Backbone interact. energy: 2.123 local terms energy: -176.772438 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -702.806471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.806471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.606471 (E_RNA) where: Base-Base interactions energy: -400.436 where: short stacking energy: -156.058 Base-Backbone interact. energy: 0.951 local terms energy: -170.121256 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: -133.200 (S_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: 421 Temperature: 1.300000 Total energy: -699.950391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.950391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.350391 (E_RNA) where: Base-Base interactions energy: -401.039 where: short stacking energy: -158.664 Base-Backbone interact. energy: 2.768 local terms energy: -172.079989 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -690.571731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.571731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.571731 (E_RNA) where: Base-Base interactions energy: -397.983 where: short stacking energy: -156.729 Base-Backbone interact. energy: 2.361 local terms energy: -168.950509 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -39.768 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: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -717.821217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.821217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.621217 (E_RNA) where: Base-Base interactions energy: -413.773 where: short stacking energy: -166.943 Base-Backbone interact. energy: 1.831 local terms energy: -172.679358 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: -133.200 (S_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: 422 Temperature: 0.950000 Total energy: -722.873310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.873310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.473310 (E_RNA) where: Base-Base interactions energy: -413.188 where: short stacking energy: -165.999 Base-Backbone interact. energy: 2.538 local terms energy: -180.823944 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -708.975813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.975813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.375813 (E_RNA) where: Base-Base interactions energy: -409.935 where: short stacking energy: -162.133 Base-Backbone interact. energy: 0.175 local terms energy: -169.615892 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -716.465463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.465463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.265463 (E_RNA) where: Base-Base interactions energy: -409.216 where: short stacking energy: -162.618 Base-Backbone interact. energy: 2.063 local terms energy: -176.112311 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: -133.200 (S_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: 422 Temperature: 1.100000 Total energy: -711.946241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.946241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.346241 (E_RNA) where: Base-Base interactions energy: -406.771 where: short stacking energy: -159.168 Base-Backbone interact. energy: 0.119 local terms energy: -175.694177 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: -129.600 (S_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: 422 Temperature: 1.150000 Total energy: -702.816697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.816697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.416697 (E_RNA) where: Base-Base interactions energy: -399.385 where: short stacking energy: -159.408 Base-Backbone interact. energy: 2.002 local terms energy: -174.034189 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: -131.400 (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: 422 Temperature: 1.200000 Total energy: -705.228863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.228863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.428863 (E_RNA) where: Base-Base interactions energy: -406.085 where: short stacking energy: -155.053 Base-Backbone interact. energy: 2.096 local terms energy: -173.440383 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: -127.800 (S_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: 422 Temperature: 1.250000 Total energy: -690.192825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.192825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.392825 (E_RNA) where: Base-Base interactions energy: -391.010 where: short stacking energy: -151.446 Base-Backbone interact. energy: 0.333 local terms energy: -171.715959 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -689.751552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.751552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.951552 (E_RNA) where: Base-Base interactions energy: -394.165 where: short stacking energy: -150.038 Base-Backbone interact. energy: 2.743 local terms energy: -170.529715 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: -127.800 (S_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: 422 Temperature: 1.350000 Total energy: -695.837046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.837046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.037046 (E_RNA) where: Base-Base interactions energy: -397.396 where: short stacking energy: -151.344 Base-Backbone interact. energy: 0.684 local terms energy: -171.325567 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -707.707795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.707795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.107795 (E_RNA) where: Base-Base interactions energy: -401.276 where: short stacking energy: -160.325 Base-Backbone interact. energy: 2.173 local terms energy: -179.005094 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: -129.600 (S_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: 423 Temperature: 0.950000 Total energy: -725.120399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.120399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.920399 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -166.690 Base-Backbone interact. energy: 2.040 local terms energy: -177.806634 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -708.538441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.538441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.738441 (E_RNA) where: Base-Base interactions energy: -413.378 where: short stacking energy: -160.208 Base-Backbone interact. energy: 2.006 local terms energy: -169.366346 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: -127.800 (S_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: 423 Temperature: 1.050000 Total energy: -707.823107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.823107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.023107 (E_RNA) where: Base-Base interactions energy: -405.379 where: short stacking energy: -149.649 Base-Backbone interact. energy: 1.304 local terms energy: -175.947943 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -713.147142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.147142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.947142 (E_RNA) where: Base-Base interactions energy: -409.938 where: short stacking energy: -162.436 Base-Backbone interact. energy: 1.494 local terms energy: -171.503269 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: -133.200 (S_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: 423 Temperature: 1.150000 Total energy: -701.277177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.277177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.477177 (E_RNA) where: Base-Base interactions energy: -396.799 where: short stacking energy: -155.930 Base-Backbone interact. energy: 0.770 local terms energy: -177.447948 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -700.523145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.523145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.523145 (E_RNA) where: Base-Base interactions energy: -401.371 where: short stacking energy: -152.912 Base-Backbone interact. energy: 1.838 local terms energy: -174.990195 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -11.024 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -42.525 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: 423 Temperature: 1.250000 Total energy: -697.278529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.278529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.678529 (E_RNA) where: Base-Base interactions energy: -400.197 where: short stacking energy: -156.423 Base-Backbone interact. energy: 1.129 local terms energy: -168.610629 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: -129.600 (S_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: 423 Temperature: 1.300000 Total energy: -695.294446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.294446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.494446 (E_RNA) where: Base-Base interactions energy: -399.564 where: short stacking energy: -155.269 Base-Backbone interact. energy: 1.474 local terms energy: -169.403955 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -12.083 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: -127.800 (S_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: 423 Temperature: 1.350000 Total energy: -709.543847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.543847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.343847 (E_RNA) where: Base-Base interactions energy: -403.579 where: short stacking energy: -156.691 Base-Backbone interact. energy: 1.547 local terms energy: -174.311192 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: -133.200 (S_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: 424 Temperature: 0.900000 Total energy: -723.464482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.464482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.264482 (E_RNA) where: Base-Base interactions energy: -412.520 where: short stacking energy: -164.096 Base-Backbone interact. energy: 1.925 local terms energy: -179.668953 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -711.382523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.382523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.582523 (E_RNA) where: Base-Base interactions energy: -409.952 where: short stacking energy: -161.419 Base-Backbone interact. energy: 2.006 local terms energy: -175.636120 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -722.235708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.235708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.035708 (E_RNA) where: Base-Base interactions energy: -412.071 where: short stacking energy: -165.765 Base-Backbone interact. energy: 2.588 local terms energy: -179.553100 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: -133.200 (S_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: 424 Temperature: 1.050000 Total energy: -704.034657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.034657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.234657 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -157.629 Base-Backbone interact. energy: 1.073 local terms energy: -175.918960 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -8.583 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -698.285304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.285304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285304 (E_RNA) where: Base-Base interactions energy: -400.455 where: short stacking energy: -152.582 Base-Backbone interact. energy: 1.937 local terms energy: -173.767986 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -31.671 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: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -708.227861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.227861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.027861 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -158.473 Base-Backbone interact. energy: 1.521 local terms energy: -172.232633 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -713.959887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.959887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.759887 (E_RNA) where: Base-Base interactions energy: -408.247 where: short stacking energy: -156.796 Base-Backbone interact. energy: 2.283 local terms energy: -174.795794 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -713.676121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.676121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.276121 (E_RNA) where: Base-Base interactions energy: -406.401 where: short stacking energy: -162.601 Base-Backbone interact. energy: 1.965 local terms energy: -177.839925 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -701.960798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.960798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.560798 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -162.767 Base-Backbone interact. energy: 2.706 local terms energy: -167.222813 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -7.390 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: -131.400 (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: 424 Temperature: 1.350000 Total energy: -692.986499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.986499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.386499 (E_RNA) where: Base-Base interactions energy: -397.318 where: short stacking energy: -151.599 Base-Backbone interact. energy: 2.159 local terms energy: -168.227023 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -723.619994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.619994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.419994 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -164.218 Base-Backbone interact. energy: 3.142 local terms energy: -181.637977 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: -133.200 (S_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: 425 Temperature: 0.950000 Total energy: -721.681635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.681635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.481635 (E_RNA) where: Base-Base interactions energy: -412.293 where: short stacking energy: -163.914 Base-Backbone interact. energy: 1.242 local terms energy: -177.429884 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -720.080200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.080200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.880200 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -165.294 Base-Backbone interact. energy: 2.070 local terms energy: -172.905866 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -711.455885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.455885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.055885 (E_RNA) where: Base-Base interactions energy: -406.450 where: short stacking energy: -162.208 Base-Backbone interact. energy: 2.058 local terms energy: -175.664213 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -693.773779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.773779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.973779 (E_RNA) where: Base-Base interactions energy: -395.822 where: short stacking energy: -146.320 Base-Backbone interact. energy: 2.555 local terms energy: -172.707048 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: -127.800 (S_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: 425 Temperature: 1.150000 Total energy: -718.309968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.309968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.109968 (E_RNA) where: Base-Base interactions energy: -412.364 where: short stacking energy: -164.498 Base-Backbone interact. energy: 2.089 local terms energy: -174.834549 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: -133.200 (S_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: 425 Temperature: 1.200000 Total energy: -710.911618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.911618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.711618 (E_RNA) where: Base-Base interactions energy: -408.169 where: short stacking energy: -158.429 Base-Backbone interact. energy: 2.063 local terms energy: -171.606137 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: -133.200 (S_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: 425 Temperature: 1.250000 Total energy: -689.624007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.624007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.224007 (E_RNA) where: Base-Base interactions energy: -394.144 where: short stacking energy: -148.036 Base-Backbone interact. energy: 2.088 local terms energy: -166.168035 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -704.016205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.016205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.816205 (E_RNA) where: Base-Base interactions energy: -402.528 where: short stacking energy: -159.357 Base-Backbone interact. energy: 2.010 local terms energy: -170.298046 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -11.709 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: -133.200 (S_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: 425 Temperature: 1.350000 Total energy: -689.753916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.753916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.953916 (E_RNA) where: Base-Base interactions energy: -398.008 where: short stacking energy: -154.640 Base-Backbone interact. energy: 0.761 local terms energy: -164.706588 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -726.934977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.934977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.734977 (E_RNA) where: Base-Base interactions energy: -415.542 where: short stacking energy: -166.058 Base-Backbone interact. energy: 1.449 local terms energy: -179.642031 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: -133.200 (S_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: 426 Temperature: 0.950000 Total energy: -720.237302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.237302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.037302 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -159.124 Base-Backbone interact. energy: 2.735 local terms energy: -180.246229 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -723.512506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.512506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.312506 (E_RNA) where: Base-Base interactions energy: -414.235 where: short stacking energy: -159.352 Base-Backbone interact. energy: 1.038 local terms energy: -177.115389 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -714.169967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.169967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.769967 (E_RNA) where: Base-Base interactions energy: -407.106 where: short stacking energy: -163.312 Base-Backbone interact. energy: 1.968 local terms energy: -177.632177 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -721.861427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.861427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.661427 (E_RNA) where: Base-Base interactions energy: -413.502 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.543 local terms energy: -174.616284 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: -133.200 (S_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: 426 Temperature: 1.150000 Total energy: -693.333239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.333239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.533239 (E_RNA) where: Base-Base interactions energy: -399.330 where: short stacking energy: -148.783 Base-Backbone interact. energy: 1.945 local terms energy: -168.148522 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -700.646499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.646499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.446499 (E_RNA) where: Base-Base interactions energy: -400.047 where: short stacking energy: -157.183 Base-Backbone interact. energy: 1.986 local terms energy: -169.384933 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -8.582 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -700.176911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.176911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.576911 (E_RNA) where: Base-Base interactions energy: -402.555 where: short stacking energy: -157.693 Base-Backbone interact. energy: 1.811 local terms energy: -169.832873 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: -129.600 (S_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: -702.221425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.221425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.421425 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -152.721 Base-Backbone interact. energy: 1.985 local terms energy: -177.201133 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -690.984992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.984992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.584992 (E_RNA) where: Base-Base interactions energy: -396.303 where: short stacking energy: -149.849 Base-Backbone interact. energy: 1.977 local terms energy: -165.258390 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: -131.400 (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: 427 Temperature: 0.900000 Total energy: -725.148079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.148079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.948079 (E_RNA) where: Base-Base interactions energy: -416.493 where: short stacking energy: -165.820 Base-Backbone interact. energy: 2.676 local terms energy: -178.131074 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: -133.200 (S_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: -728.683263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.683263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.483263 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -166.215 Base-Backbone interact. energy: 2.266 local terms energy: -179.482538 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: -133.200 (S_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: 427 Temperature: 1.000000 Total energy: -723.051556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.051556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.851556 (E_RNA) where: Base-Base interactions energy: -415.871 where: short stacking energy: -167.479 Base-Backbone interact. energy: 1.552 local terms energy: -175.532420 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -10.877 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: -133.200 (S_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: 427 Temperature: 1.050000 Total energy: -718.953979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.953979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.753979 (E_RNA) where: Base-Base interactions energy: -408.294 where: short stacking energy: -159.006 Base-Backbone interact. energy: 1.126 local terms energy: -178.585841 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -714.534931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.534931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.934931 (E_RNA) where: Base-Base interactions energy: -407.291 where: short stacking energy: -163.334 Base-Backbone interact. energy: 2.329 local terms energy: -179.973696 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -709.519767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.519767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.319767 (E_RNA) where: Base-Base interactions energy: -404.652 where: short stacking energy: -162.292 Base-Backbone interact. energy: 2.138 local terms energy: -173.805959 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -9.551 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -697.316893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.316893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.516893 (E_RNA) where: Base-Base interactions energy: -397.529 where: short stacking energy: -152.069 Base-Backbone interact. energy: 2.131 local terms energy: -174.119131 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -715.472174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.472174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.272174 (E_RNA) where: Base-Base interactions energy: -410.761 where: short stacking energy: -162.996 Base-Backbone interact. energy: 2.052 local terms energy: -173.562944 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -709.724431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.724431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.524431 (E_RNA) where: Base-Base interactions energy: -403.784 where: short stacking energy: -155.207 Base-Backbone interact. energy: 1.999 local terms energy: -174.738957 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -691.333084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.333084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.533084 (E_RNA) where: Base-Base interactions energy: -401.990 where: short stacking energy: -159.552 Base-Backbone interact. energy: 1.563 local terms energy: -163.106089 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -11.657 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -729.759262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.759262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.159262 (E_RNA) where: Base-Base interactions energy: -422.663 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.529 local terms energy: -176.967347 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -721.491108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.491108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.291108 (E_RNA) where: Base-Base interactions energy: -410.131 where: short stacking energy: -159.767 Base-Backbone interact. energy: 2.430 local terms energy: -180.590497 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: -133.200 (S_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: 428 Temperature: 1.000000 Total energy: -722.834697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.834697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.634697 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -168.491 Base-Backbone interact. energy: 1.918 local terms energy: -177.673963 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: -133.200 (S_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: -717.192017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.192017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.992017 (E_RNA) where: Base-Base interactions energy: -408.842 where: short stacking energy: -163.101 Base-Backbone interact. energy: 2.073 local terms energy: -177.222907 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -712.728391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.728391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.528391 (E_RNA) where: Base-Base interactions energy: -403.804 where: short stacking energy: -158.320 Base-Backbone interact. energy: 2.062 local terms energy: -177.786948 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: -133.200 (S_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: 428 Temperature: 1.150000 Total energy: -708.033896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.033896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.633896 (E_RNA) where: Base-Base interactions energy: -401.834 where: short stacking energy: -159.017 Base-Backbone interact. energy: 2.020 local terms energy: -176.820191 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: -131.400 (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: 428 Temperature: 1.200000 Total energy: -712.481848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.481848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.681848 (E_RNA) where: Base-Base interactions energy: -410.007 where: short stacking energy: -161.236 Base-Backbone interact. energy: 1.796 local terms energy: -176.471125 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -700.794515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.794515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794515 (E_RNA) where: Base-Base interactions energy: -405.108 where: short stacking energy: -156.739 Base-Backbone interact. energy: 2.177 local terms energy: -171.862921 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -45.793 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: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -697.443081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.443081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.043081 (E_RNA) where: Base-Base interactions energy: -401.776 where: short stacking energy: -156.530 Base-Backbone interact. energy: 3.537 local terms energy: -167.804054 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: -131.400 (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: 428 Temperature: 1.350000 Total energy: -697.199603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.199603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.199603 (E_RNA) where: Base-Base interactions energy: -401.511 where: short stacking energy: -149.749 Base-Backbone interact. energy: 1.625 local terms energy: -171.313414 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -41.756 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: 429 Temperature: 0.900000 Total energy: -726.203356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.203356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.003356 (E_RNA) where: Base-Base interactions energy: -415.867 where: short stacking energy: -167.232 Base-Backbone interact. energy: 3.557 local terms energy: -180.693264 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: -133.200 (S_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: 429 Temperature: 0.950000 Total energy: -723.633224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.633224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.433224 (E_RNA) where: Base-Base interactions energy: -411.858 where: short stacking energy: -163.716 Base-Backbone interact. energy: 1.845 local terms energy: -180.420918 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -718.207052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.207052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.807052 (E_RNA) where: Base-Base interactions energy: -414.278 where: short stacking energy: -157.114 Base-Backbone interact. energy: 1.635 local terms energy: -174.163815 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -722.182350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.182350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.782350 (E_RNA) where: Base-Base interactions energy: -413.279 where: short stacking energy: -162.310 Base-Backbone interact. energy: 2.827 local terms energy: -180.330823 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -712.200258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.200258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200258 (E_RNA) where: Base-Base interactions energy: -413.300 where: short stacking energy: -152.271 Base-Backbone interact. energy: 2.430 local terms energy: -175.329735 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -30.496 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: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -697.073373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.073373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.073373 (E_RNA) where: Base-Base interactions energy: -401.893 where: short stacking energy: -154.038 Base-Backbone interact. energy: -0.248 local terms energy: -168.932047 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -41.165 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: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -704.153493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.153493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.353493 (E_RNA) where: Base-Base interactions energy: -399.524 where: short stacking energy: -152.343 Base-Backbone interact. energy: 1.566 local terms energy: -178.395898 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: -127.800 (S_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: 429 Temperature: 1.250000 Total energy: -697.793192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.793192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.593192 (E_RNA) where: Base-Base interactions energy: -393.805 where: short stacking energy: -148.768 Base-Backbone interact. energy: 1.652 local terms energy: -172.439482 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -695.114253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.114253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.314253 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -155.426 Base-Backbone interact. energy: 2.616 local terms energy: -167.144303 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: -127.800 (S_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: 429 Temperature: 1.350000 Total energy: -694.696352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.696352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.896352 (E_RNA) where: Base-Base interactions energy: -397.751 where: short stacking energy: -151.842 Base-Backbone interact. energy: 1.171 local terms energy: -170.316131 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -724.029503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.029503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.829503 (E_RNA) where: Base-Base interactions energy: -413.902 where: short stacking energy: -167.023 Base-Backbone interact. energy: 1.987 local terms energy: -178.914500 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: -133.200 (S_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: 430 Temperature: 0.950000 Total energy: -726.588970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.588970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.388970 (E_RNA) where: Base-Base interactions energy: -415.796 where: short stacking energy: -164.081 Base-Backbone interact. energy: 1.966 local terms energy: -179.558647 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -718.592314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.592314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.392314 (E_RNA) where: Base-Base interactions energy: -412.808 where: short stacking energy: -166.813 Base-Backbone interact. energy: 2.161 local terms energy: -174.746135 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -720.528656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.528656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.328656 (E_RNA) where: Base-Base interactions energy: -415.885 where: short stacking energy: -164.713 Base-Backbone interact. energy: 1.956 local terms energy: -173.400349 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -9.517 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -702.558326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.558326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.958326 (E_RNA) where: Base-Base interactions energy: -404.745 where: short stacking energy: -158.268 Base-Backbone interact. energy: 0.771 local terms energy: -168.984733 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -713.860327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.860327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.660327 (E_RNA) where: Base-Base interactions energy: -403.922 where: short stacking energy: -158.156 Base-Backbone interact. energy: 1.885 local terms energy: -178.623355 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: -133.200 (S_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: 430 Temperature: 1.200000 Total energy: -707.269531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.269531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.069531 (E_RNA) where: Base-Base interactions energy: -397.633 where: short stacking energy: -158.165 Base-Backbone interact. energy: 1.812 local terms energy: -178.248760 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -693.601106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.601106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.801106 (E_RNA) where: Base-Base interactions energy: -395.953 where: short stacking energy: -150.565 Base-Backbone interact. energy: 1.686 local terms energy: -171.534644 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -695.394212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.394212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.994212 (E_RNA) where: Base-Base interactions energy: -394.106 where: short stacking energy: -152.004 Base-Backbone interact. energy: 2.032 local terms energy: -171.920076 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -697.326136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.326136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.726136 (E_RNA) where: Base-Base interactions energy: -398.127 where: short stacking energy: -156.498 Base-Backbone interact. energy: 1.300 local terms energy: -170.899149 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -10.918 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -726.763046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.763046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.563046 (E_RNA) where: Base-Base interactions energy: -413.040 where: short stacking energy: -162.397 Base-Backbone interact. energy: 2.121 local terms energy: -182.644232 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -721.994842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.994842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.794842 (E_RNA) where: Base-Base interactions energy: -410.798 where: short stacking energy: -163.861 Base-Backbone interact. energy: 1.810 local terms energy: -179.806499 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -718.154468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.154468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.954468 (E_RNA) where: Base-Base interactions energy: -411.371 where: short stacking energy: -164.043 Base-Backbone interact. energy: 1.781 local terms energy: -175.365269 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -724.455494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.455494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.055494 (E_RNA) where: Base-Base interactions energy: -418.857 where: short stacking energy: -164.725 Base-Backbone interact. energy: 2.025 local terms energy: -176.222848 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -703.752066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.752066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.952066 (E_RNA) where: Base-Base interactions energy: -402.031 where: short stacking energy: -156.933 Base-Backbone interact. energy: 2.454 local terms energy: -176.374964 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: -127.800 (S_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: 431 Temperature: 1.150000 Total energy: -707.825682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.825682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.425682 (E_RNA) where: Base-Base interactions energy: -404.666 where: short stacking energy: -163.113 Base-Backbone interact. energy: 1.973 local terms energy: -173.732487 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -706.517711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.517711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.117711 (E_RNA) where: Base-Base interactions energy: -408.163 where: short stacking energy: -159.942 Base-Backbone interact. energy: 1.516 local terms energy: -168.470348 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -11.185 flat angles C4'-P-C4' energy: -41.150 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: -131.400 (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: 431 Temperature: 1.250000 Total energy: -706.280518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.280518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.880518 (E_RNA) where: Base-Base interactions energy: -400.017 where: short stacking energy: -156.731 Base-Backbone interact. energy: 1.753 local terms energy: -176.616472 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -700.662216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.662216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.462216 (E_RNA) where: Base-Base interactions energy: -402.608 where: short stacking energy: -152.624 Base-Backbone interact. energy: 2.080 local terms energy: -166.934398 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -701.542632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.542632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.542632 (E_RNA) where: Base-Base interactions energy: -406.657 where: short stacking energy: -159.928 Base-Backbone interact. energy: 2.635 local terms energy: -171.520786 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -47.734 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: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -725.164124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.164124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.964124 (E_RNA) where: Base-Base interactions energy: -412.974 where: short stacking energy: -163.206 Base-Backbone interact. energy: 1.713 local terms energy: -180.703340 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: -133.200 (S_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: 432 Temperature: 0.950000 Total energy: -724.981271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.981271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.781271 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -165.262 Base-Backbone interact. energy: 1.974 local terms energy: -177.132211 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -720.614773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.614773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.414773 (E_RNA) where: Base-Base interactions energy: -412.504 where: short stacking energy: -161.339 Base-Backbone interact. energy: 0.470 local terms energy: -175.381288 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -722.310397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.310397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.110397 (E_RNA) where: Base-Base interactions energy: -412.723 where: short stacking energy: -166.554 Base-Backbone interact. energy: 1.784 local terms energy: -178.171622 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: -133.200 (S_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: 432 Temperature: 1.100000 Total energy: -713.250190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.250190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.850190 (E_RNA) where: Base-Base interactions energy: -411.109 where: short stacking energy: -166.699 Base-Backbone interact. energy: 2.058 local terms energy: -172.799368 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -705.465052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.465052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.265052 (E_RNA) where: Base-Base interactions energy: -407.524 where: short stacking energy: -151.082 Base-Backbone interact. energy: 3.040 local terms energy: -167.781498 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -9.519 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -705.673072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.673072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.273072 (E_RNA) where: Base-Base interactions energy: -402.811 where: short stacking energy: -158.135 Base-Backbone interact. energy: 1.921 local terms energy: -173.383703 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: -131.400 (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: 432 Temperature: 1.250000 Total energy: -692.945066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.945066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.945066 (E_RNA) where: Base-Base interactions energy: -393.844 where: short stacking energy: -151.600 Base-Backbone interact. energy: 0.559 local terms energy: -173.660368 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -706.972580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.972580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.772580 (E_RNA) where: Base-Base interactions energy: -403.188 where: short stacking energy: -157.309 Base-Backbone interact. energy: 1.529 local terms energy: -172.113807 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -694.281490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.281490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.881490 (E_RNA) where: Base-Base interactions energy: -397.695 where: short stacking energy: -150.296 Base-Backbone interact. energy: 4.489 local terms energy: -169.676173 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: -131.400 (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: 433 Temperature: 0.900000 Total energy: -729.110889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.110889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.910889 (E_RNA) where: Base-Base interactions energy: -418.230 where: short stacking energy: -168.888 Base-Backbone interact. energy: 2.552 local terms energy: -180.233593 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: -133.200 (S_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: 433 Temperature: 0.950000 Total energy: -727.619594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.619594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.419594 (E_RNA) where: Base-Base interactions energy: -417.205 where: short stacking energy: -167.128 Base-Backbone interact. energy: 1.949 local terms energy: -179.163633 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -722.541242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.541242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.341242 (E_RNA) where: Base-Base interactions energy: -413.105 where: short stacking energy: -162.187 Base-Backbone interact. energy: 0.940 local terms energy: -177.176278 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -724.154160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.154160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.954160 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -162.976 Base-Backbone interact. energy: 1.008 local terms energy: -176.690060 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -695.526492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.526492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.126492 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -160.006 Base-Backbone interact. energy: 6.964 local terms energy: -170.192160 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -716.986663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.986663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.786663 (E_RNA) where: Base-Base interactions energy: -410.279 where: short stacking energy: -151.295 Base-Backbone interact. energy: 2.243 local terms energy: -175.750643 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: -133.200 (S_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: -696.718803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.718803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.918803 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -161.457 Base-Backbone interact. energy: 3.139 local terms energy: -166.204106 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -11.471 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -700.991864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.991864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.791864 (E_RNA) where: Base-Base interactions energy: -393.291 where: short stacking energy: -155.915 Base-Backbone interact. energy: 1.986 local terms energy: -176.486546 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -695.094998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.094998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.494998 (E_RNA) where: Base-Base interactions energy: -397.501 where: short stacking energy: -153.353 Base-Backbone interact. energy: 1.610 local terms energy: -169.604479 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: -129.600 (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: 433 Temperature: 1.350000 Total energy: -701.229532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.229532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.829532 (E_RNA) where: Base-Base interactions energy: -404.524 where: short stacking energy: -158.627 Base-Backbone interact. energy: 1.650 local terms energy: -166.956231 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: -131.400 (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: 434 Temperature: 0.900000 Total energy: -731.149135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.149135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.949135 (E_RNA) where: Base-Base interactions energy: -419.683 where: short stacking energy: -167.541 Base-Backbone interact. energy: 1.436 local terms energy: -179.701794 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: -133.200 (S_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: 434 Temperature: 0.950000 Total energy: -721.973450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.973450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.773450 (E_RNA) where: Base-Base interactions energy: -406.150 where: short stacking energy: -158.430 Base-Backbone interact. energy: 1.136 local terms energy: -183.758877 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -722.907070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.907070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.707070 (E_RNA) where: Base-Base interactions energy: -410.160 where: short stacking energy: -160.508 Base-Backbone interact. energy: 1.846 local terms energy: -181.392955 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -714.119745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.119745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.719745 (E_RNA) where: Base-Base interactions energy: -404.379 where: short stacking energy: -152.517 Base-Backbone interact. energy: 1.840 local terms energy: -180.180355 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -702.787801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.787801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.987801 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -158.444 Base-Backbone interact. energy: 1.880 local terms energy: -172.999763 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -700.948374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.948374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.548374 (E_RNA) where: Base-Base interactions energy: -399.895 where: short stacking energy: -160.224 Base-Backbone interact. energy: 2.083 local terms energy: -171.736458 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -9.028 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -707.683041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.683041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.483041 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -156.346 Base-Backbone interact. energy: 2.118 local terms energy: -172.967326 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: -133.200 (S_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: -699.390874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.390874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.190874 (E_RNA) where: Base-Base interactions energy: -401.063 where: short stacking energy: -154.097 Base-Backbone interact. energy: 3.045 local terms energy: -168.173069 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -701.121744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.121744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.921744 (E_RNA) where: Base-Base interactions energy: -396.877 where: short stacking energy: -152.329 Base-Backbone interact. energy: 1.580 local terms energy: -172.624591 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -687.483903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.483903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.483903 (E_RNA) where: Base-Base interactions energy: -390.597 where: short stacking energy: -147.120 Base-Backbone interact. energy: 0.598 local terms energy: -171.484925 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -30.010 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: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -726.957513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.957513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.757513 (E_RNA) where: Base-Base interactions energy: -416.580 where: short stacking energy: -163.087 Base-Backbone interact. energy: 1.973 local terms energy: -179.150152 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: -133.200 (S_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: 435 Temperature: 0.950000 Total energy: -725.033685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.033685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.833685 (E_RNA) where: Base-Base interactions energy: -413.235 where: short stacking energy: -165.536 Base-Backbone interact. energy: 2.112 local terms energy: -180.710466 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -723.987078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.987078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.787078 (E_RNA) where: Base-Base interactions energy: -413.463 where: short stacking energy: -163.136 Base-Backbone interact. energy: 1.871 local terms energy: -179.195284 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -716.915576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.915576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.715576 (E_RNA) where: Base-Base interactions energy: -404.569 where: short stacking energy: -157.678 Base-Backbone interact. energy: 2.071 local terms energy: -181.217497 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: -133.200 (S_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: 435 Temperature: 1.100000 Total energy: -696.278373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.278373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.478373 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -153.441 Base-Backbone interact. energy: 1.056 local terms energy: -167.943493 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -10.453 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -706.556683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.556683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.756683 (E_RNA) where: Base-Base interactions energy: -406.458 where: short stacking energy: -151.195 Base-Backbone interact. energy: 1.167 local terms energy: -173.465501 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -693.249818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.249818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.649818 (E_RNA) where: Base-Base interactions energy: -395.803 where: short stacking energy: -156.645 Base-Backbone interact. energy: 1.599 local terms energy: -169.446174 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -702.019603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.019603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.619603 (E_RNA) where: Base-Base interactions energy: -400.530 where: short stacking energy: -156.354 Base-Backbone interact. energy: 2.079 local terms energy: -172.168720 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -9.322 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -701.000696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.000696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.200696 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -153.137 Base-Backbone interact. energy: 1.459 local terms energy: -171.504682 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -11.497 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -694.057242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.057242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.657242 (E_RNA) where: Base-Base interactions energy: -390.989 where: short stacking energy: -151.152 Base-Backbone interact. energy: 2.126 local terms energy: -173.794194 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -727.967210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.967210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.567210 (E_RNA) where: Base-Base interactions energy: -423.078 where: short stacking energy: -165.263 Base-Backbone interact. energy: 0.032 local terms energy: -173.521538 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -725.332385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.332385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.132385 (E_RNA) where: Base-Base interactions energy: -411.410 where: short stacking energy: -161.917 Base-Backbone interact. energy: 2.481 local terms energy: -183.203414 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -713.570167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.570167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.970167 (E_RNA) where: Base-Base interactions energy: -409.004 where: short stacking energy: -164.241 Base-Backbone interact. energy: 1.582 local terms energy: -176.549108 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -711.578203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.578203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.578203 (E_RNA) where: Base-Base interactions energy: -416.346 where: short stacking energy: -157.166 Base-Backbone interact. energy: 0.931 local terms energy: -170.163516 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -27.474 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: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -712.426204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.426204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.426204 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -162.634 Base-Backbone interact. energy: 2.136 local terms energy: -176.023167 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -31.460 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: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -704.558568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.558568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.758568 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -161.857 Base-Backbone interact. energy: 1.169 local terms energy: -173.386790 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -710.844270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.844270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.444270 (E_RNA) where: Base-Base interactions energy: -408.676 where: short stacking energy: -158.042 Base-Backbone interact. energy: 2.987 local terms energy: -173.756043 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -13.108 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -697.556834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.556834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.556834 (E_RNA) where: Base-Base interactions energy: -407.332 where: short stacking energy: -152.529 Base-Backbone interact. energy: 1.694 local terms energy: -165.919232 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -40.412 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: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -681.411475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.411475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.611475 (E_RNA) where: Base-Base interactions energy: -387.257 where: short stacking energy: -145.717 Base-Backbone interact. energy: 3.844 local terms energy: -170.198071 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: -127.800 (S_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: -688.602107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.602107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.802107 (E_RNA) where: Base-Base interactions energy: -391.015 where: short stacking energy: -150.912 Base-Backbone interact. energy: 1.738 local terms energy: -171.525174 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -729.022509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.022509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.822509 (E_RNA) where: Base-Base interactions energy: -420.370 where: short stacking energy: -163.731 Base-Backbone interact. energy: 2.053 local terms energy: -177.505563 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: -133.200 (S_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: -725.006264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.006264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.806264 (E_RNA) where: Base-Base interactions energy: -413.900 where: short stacking energy: -164.824 Base-Backbone interact. energy: 1.890 local terms energy: -179.796475 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -700.230884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.230884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.230884 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -154.629 Base-Backbone interact. energy: 1.171 local terms energy: -173.288918 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -709.823407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.823407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.623407 (E_RNA) where: Base-Base interactions energy: -404.182 where: short stacking energy: -155.473 Base-Backbone interact. energy: 1.867 local terms energy: -174.308071 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -716.011915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.011915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.811915 (E_RNA) where: Base-Base interactions energy: -403.378 where: short stacking energy: -161.107 Base-Backbone interact. energy: 1.939 local terms energy: -181.372998 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -701.892839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.892839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.492839 (E_RNA) where: Base-Base interactions energy: -400.557 where: short stacking energy: -160.735 Base-Backbone interact. energy: 1.830 local terms energy: -171.766331 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -692.925430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.925430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.125430 (E_RNA) where: Base-Base interactions energy: -395.384 where: short stacking energy: -151.464 Base-Backbone interact. energy: 2.367 local terms energy: -172.108609 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -696.111111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.111111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.511111 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -151.317 Base-Backbone interact. energy: 1.910 local terms energy: -171.625274 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -694.110617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.110617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.110617 (E_RNA) where: Base-Base interactions energy: -404.027 where: short stacking energy: -154.691 Base-Backbone interact. energy: 1.878 local terms energy: -165.961525 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -29.517 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: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -674.182557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.182557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.182557 (E_RNA) where: Base-Base interactions energy: -386.656 where: short stacking energy: -146.955 Base-Backbone interact. energy: 2.033 local terms energy: -163.560173 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -39.500 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: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -727.806479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.806479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.406479 (E_RNA) where: Base-Base interactions energy: -419.781 where: short stacking energy: -165.094 Base-Backbone interact. energy: 1.832 local terms energy: -178.457599 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -718.100724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.100724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.900724 (E_RNA) where: Base-Base interactions energy: -406.683 where: short stacking energy: -162.516 Base-Backbone interact. energy: 1.502 local terms energy: -179.718926 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -12.161 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -722.350357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.350357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.150357 (E_RNA) where: Base-Base interactions energy: -412.497 where: short stacking energy: -164.793 Base-Backbone interact. energy: 1.967 local terms energy: -178.620603 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -710.757138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.757138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.757138 (E_RNA) where: Base-Base interactions energy: -410.381 where: short stacking energy: -158.901 Base-Backbone interact. energy: 1.899 local terms energy: -176.274571 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -708.207958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.207958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.807958 (E_RNA) where: Base-Base interactions energy: -400.212 where: short stacking energy: -160.268 Base-Backbone interact. energy: 2.215 local terms energy: -178.810827 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -697.032248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.032248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.432248 (E_RNA) where: Base-Base interactions energy: -396.976 where: short stacking energy: -155.294 Base-Backbone interact. energy: 2.089 local terms energy: -172.544888 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -11.617 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -701.173264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.173264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.973264 (E_RNA) where: Base-Base interactions energy: -399.833 where: short stacking energy: -156.615 Base-Backbone interact. energy: 1.758 local terms energy: -169.898013 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -694.596515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.596515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.796515 (E_RNA) where: Base-Base interactions energy: -399.630 where: short stacking energy: -147.689 Base-Backbone interact. energy: 2.787 local terms energy: -169.953242 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -688.310288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.310288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.510288 (E_RNA) where: Base-Base interactions energy: -394.693 where: short stacking energy: -153.111 Base-Backbone interact. energy: 2.099 local terms energy: -167.916291 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -697.277602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.277602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.077602 (E_RNA) where: Base-Base interactions energy: -400.710 where: short stacking energy: -155.656 Base-Backbone interact. energy: 2.098 local terms energy: -165.466237 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: -133.200 (S_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: 439 Temperature: 0.900000 Total energy: -729.179580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.179580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.979580 (E_RNA) where: Base-Base interactions energy: -418.203 where: short stacking energy: -165.491 Base-Backbone interact. energy: 1.759 local terms energy: -179.535711 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -722.029210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.029210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.829210 (E_RNA) where: Base-Base interactions energy: -411.130 where: short stacking energy: -160.155 Base-Backbone interact. energy: 1.727 local terms energy: -179.426143 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -720.466174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.466174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.266174 (E_RNA) where: Base-Base interactions energy: -411.757 where: short stacking energy: -163.501 Base-Backbone interact. energy: 2.042 local terms energy: -177.551008 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -704.502915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.502915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.302915 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -154.210 Base-Backbone interact. energy: 2.095 local terms energy: -170.469758 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -698.895199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.895199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.095199 (E_RNA) where: Base-Base interactions energy: -401.658 where: short stacking energy: -160.295 Base-Backbone interact. energy: 2.356 local terms energy: -171.792866 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -703.531704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.531704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.131704 (E_RNA) where: Base-Base interactions energy: -401.619 where: short stacking energy: -153.844 Base-Backbone interact. energy: 2.043 local terms energy: -172.555623 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -704.861739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.861739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.661739 (E_RNA) where: Base-Base interactions energy: -407.815 where: short stacking energy: -158.332 Base-Backbone interact. energy: 2.048 local terms energy: -165.894695 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: -133.200 (S_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: -696.876627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.876627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.276627 (E_RNA) where: Base-Base interactions energy: -396.637 where: short stacking energy: -157.916 Base-Backbone interact. energy: 1.412 local terms energy: -172.052560 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -695.679867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.679867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.679867 (E_RNA) where: Base-Base interactions energy: -400.974 where: short stacking energy: -156.572 Base-Backbone interact. energy: 2.811 local terms energy: -171.516355 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -691.997945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.997945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.197945 (E_RNA) where: Base-Base interactions energy: -393.994 where: short stacking energy: -151.204 Base-Backbone interact. energy: 1.962 local terms energy: -172.165547 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -728.621174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.621174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.221174 (E_RNA) where: Base-Base interactions energy: -416.888 where: short stacking energy: -167.446 Base-Backbone interact. energy: 1.875 local terms energy: -182.208595 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -711.805531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.805531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005531 (E_RNA) where: Base-Base interactions energy: -408.588 where: short stacking energy: -165.405 Base-Backbone interact. energy: 1.350 local terms energy: -176.767183 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -11.495 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -711.785117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.785117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.985117 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -152.984 Base-Backbone interact. energy: 3.192 local terms energy: -175.800587 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -717.216035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.216035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016035 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -158.389 Base-Backbone interact. energy: 1.866 local terms energy: -178.000305 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -706.566406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.566406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.766406 (E_RNA) where: Base-Base interactions energy: -402.686 where: short stacking energy: -154.700 Base-Backbone interact. energy: 2.328 local terms energy: -178.408040 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -693.299408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.299408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.699408 (E_RNA) where: Base-Base interactions energy: -394.736 where: short stacking energy: -154.665 Base-Backbone interact. energy: 2.019 local terms energy: -170.982492 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: -129.600 (S_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: -709.518963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.518963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.918963 (E_RNA) where: Base-Base interactions energy: -403.715 where: short stacking energy: -161.484 Base-Backbone interact. energy: 0.081 local terms energy: -176.285524 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -10.601 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -705.799063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.799063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.599063 (E_RNA) where: Base-Base interactions energy: -404.325 where: short stacking energy: -160.621 Base-Backbone interact. energy: 2.170 local terms energy: -170.443852 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -688.687937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.687937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.087937 (E_RNA) where: Base-Base interactions energy: -391.194 where: short stacking energy: -149.037 Base-Backbone interact. energy: 1.986 local terms energy: -169.879600 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: -129.600 (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: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -696.583875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.583875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.983875 (E_RNA) where: Base-Base interactions energy: -401.696 where: short stacking energy: -152.042 Base-Backbone interact. energy: 1.716 local terms energy: -167.003685 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -725.011901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.011901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.811901 (E_RNA) where: Base-Base interactions energy: -414.254 where: short stacking energy: -162.275 Base-Backbone interact. energy: 1.903 local terms energy: -179.461530 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -712.693630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.693630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.893630 (E_RNA) where: Base-Base interactions energy: -410.861 where: short stacking energy: -160.469 Base-Backbone interact. energy: 2.776 local terms energy: -176.808840 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -717.320270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.320270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.920270 (E_RNA) where: Base-Base interactions energy: -411.887 where: short stacking energy: -161.011 Base-Backbone interact. energy: 1.007 local terms energy: -175.040605 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -715.710259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.710259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.510259 (E_RNA) where: Base-Base interactions energy: -409.388 where: short stacking energy: -160.927 Base-Backbone interact. energy: 2.084 local terms energy: -175.206231 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -700.107550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.107550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.107550 (E_RNA) where: Base-Base interactions energy: -400.069 where: short stacking energy: -149.693 Base-Backbone interact. energy: 1.940 local terms energy: -175.978608 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -700.882462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.882462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.082462 (E_RNA) where: Base-Base interactions energy: -407.582 where: short stacking energy: -160.030 Base-Backbone interact. energy: 2.095 local terms energy: -167.595602 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -8.822 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -698.890428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.890428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.090428 (E_RNA) where: Base-Base interactions energy: -406.995 where: short stacking energy: -159.568 Base-Backbone interact. energy: 4.745 local terms energy: -168.840049 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -703.332969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.332969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.732969 (E_RNA) where: Base-Base interactions energy: -397.207 where: short stacking energy: -156.755 Base-Backbone interact. energy: 2.104 local terms energy: -178.629777 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -695.775669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.775669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.975669 (E_RNA) where: Base-Base interactions energy: -401.670 where: short stacking energy: -154.801 Base-Backbone interact. energy: 1.912 local terms energy: -168.217470 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -695.354718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.354718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554718 (E_RNA) where: Base-Base interactions energy: -397.811 where: short stacking energy: -151.302 Base-Backbone interact. energy: 0.993 local terms energy: -170.736210 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -716.011979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.011979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.611979 (E_RNA) where: Base-Base interactions energy: -410.486 where: short stacking energy: -164.699 Base-Backbone interact. energy: 2.078 local terms energy: -176.204781 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -723.935551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.935551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735551 (E_RNA) where: Base-Base interactions energy: -411.664 where: short stacking energy: -164.569 Base-Backbone interact. energy: 1.405 local terms energy: -180.475869 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -719.215832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.215832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015832 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -160.476 Base-Backbone interact. energy: 2.760 local terms energy: -177.181777 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: -133.200 (S_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: 442 Temperature: 1.050000 Total energy: -718.279466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.279466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.079466 (E_RNA) where: Base-Base interactions energy: -407.382 where: short stacking energy: -159.481 Base-Backbone interact. energy: 0.996 local terms energy: -178.694081 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -700.318703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.318703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.918703 (E_RNA) where: Base-Base interactions energy: -394.559 where: short stacking energy: -154.268 Base-Backbone interact. energy: 2.243 local terms energy: -176.603297 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -694.959894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.959894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.159894 (E_RNA) where: Base-Base interactions energy: -401.876 where: short stacking energy: -155.666 Base-Backbone interact. energy: 1.452 local terms energy: -166.736399 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -702.691913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.691913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.691913 (E_RNA) where: Base-Base interactions energy: -409.733 where: short stacking energy: -154.745 Base-Backbone interact. energy: 1.904 local terms energy: -168.862572 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -10.726 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -29.415 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: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -707.804274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.804274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.404274 (E_RNA) where: Base-Base interactions energy: -406.494 where: short stacking energy: -160.821 Base-Backbone interact. energy: 1.976 local terms energy: -171.886567 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -695.948196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.948196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.148196 (E_RNA) where: Base-Base interactions energy: -401.753 where: short stacking energy: -160.956 Base-Backbone interact. energy: 2.227 local terms energy: -168.621634 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -11.495 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -44.170 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -692.697487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.697487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.897487 (E_RNA) where: Base-Base interactions energy: -404.693 where: short stacking energy: -156.729 Base-Backbone interact. energy: 2.379 local terms energy: -162.583839 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -707.974852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.974852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.974852 (E_RNA) where: Base-Base interactions energy: -408.959 where: short stacking energy: -163.273 Base-Backbone interact. energy: 2.154 local terms energy: -175.169359 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -718.192210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.192210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.792210 (E_RNA) where: Base-Base interactions energy: -409.126 where: short stacking energy: -162.860 Base-Backbone interact. energy: 1.820 local terms energy: -179.486531 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -714.291389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.291389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.491389 (E_RNA) where: Base-Base interactions energy: -408.878 where: short stacking energy: -160.232 Base-Backbone interact. energy: 0.830 local terms energy: -178.443602 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -694.812561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.812561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.012561 (E_RNA) where: Base-Base interactions energy: -397.978 where: short stacking energy: -157.545 Base-Backbone interact. energy: 1.504 local terms energy: -170.539093 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -712.878357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.878357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.678357 (E_RNA) where: Base-Base interactions energy: -405.005 where: short stacking energy: -159.643 Base-Backbone interact. energy: 1.522 local terms energy: -176.195379 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -10.472 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: -133.200 (S_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: 443 Temperature: 1.150000 Total energy: -705.232371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.232371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.632371 (E_RNA) where: Base-Base interactions energy: -401.649 where: short stacking energy: -152.989 Base-Backbone interact. energy: 1.505 local terms energy: -175.487805 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -700.849340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.849340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.049340 (E_RNA) where: Base-Base interactions energy: -395.949 where: short stacking energy: -148.469 Base-Backbone interact. energy: 0.398 local terms energy: -177.498544 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -700.213724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.213724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.413724 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -155.120 Base-Backbone interact. energy: 1.973 local terms energy: -170.407058 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -694.092864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.092864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.092864 (E_RNA) where: Base-Base interactions energy: -397.649 where: short stacking energy: -151.508 Base-Backbone interact. energy: 0.311 local terms energy: -170.754915 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -29.958 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: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -690.781530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.781530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.181530 (E_RNA) where: Base-Base interactions energy: -394.758 where: short stacking energy: -155.479 Base-Backbone interact. energy: 1.922 local terms energy: -168.344839 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -721.825003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.825003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.625003 (E_RNA) where: Base-Base interactions energy: -409.160 where: short stacking energy: -162.227 Base-Backbone interact. energy: 1.590 local terms energy: -181.055264 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -707.908949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.908949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.908949 (E_RNA) where: Base-Base interactions energy: -405.884 where: short stacking energy: -162.443 Base-Backbone interact. energy: 1.300 local terms energy: -177.324761 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -28.360 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: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -710.850953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.850953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.250953 (E_RNA) where: Base-Base interactions energy: -413.653 where: short stacking energy: -169.478 Base-Backbone interact. energy: 1.955 local terms energy: -169.553454 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -698.067235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.067235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.067235 (E_RNA) where: Base-Base interactions energy: -395.834 where: short stacking energy: -153.203 Base-Backbone interact. energy: 1.510 local terms energy: -177.742347 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -29.345 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: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -708.286545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.286545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.286545 (E_RNA) where: Base-Base interactions energy: -407.586 where: short stacking energy: -153.778 Base-Backbone interact. energy: 1.965 local terms energy: -176.664991 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -29.892 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: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -718.264124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.264124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.864124 (E_RNA) where: Base-Base interactions energy: -411.811 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.408 local terms energy: -174.645001 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -698.045937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.045937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.045937 (E_RNA) where: Base-Base interactions energy: -403.062 where: short stacking energy: -151.589 Base-Backbone interact. energy: 1.817 local terms energy: -170.801089 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -693.829024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.829024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.029024 (E_RNA) where: Base-Base interactions energy: -400.204 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.548 local terms energy: -165.277259 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -8.617 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -698.178103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.178103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.378103 (E_RNA) where: Base-Base interactions energy: -401.352 where: short stacking energy: -155.598 Base-Backbone interact. energy: 2.117 local terms energy: -171.143823 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: -127.800 (S_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: 444 Temperature: 1.350000 Total energy: -696.080890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.080890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.280890 (E_RNA) where: Base-Base interactions energy: -396.640 where: short stacking energy: -152.700 Base-Backbone interact. energy: 1.655 local terms energy: -173.295402 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -722.372666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.372666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.172666 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -164.367 Base-Backbone interact. energy: 2.815 local terms energy: -179.413581 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: -133.200 (S_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: 445 Temperature: 0.950000 Total energy: -709.313788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.313788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.513788 (E_RNA) where: Base-Base interactions energy: -407.249 where: short stacking energy: -155.335 Base-Backbone interact. energy: 1.475 local terms energy: -175.739122 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -718.019947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.019947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.819947 (E_RNA) where: Base-Base interactions energy: -409.219 where: short stacking energy: -162.491 Base-Backbone interact. energy: 2.098 local terms energy: -177.699488 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: -133.200 (S_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: 445 Temperature: 1.050000 Total energy: -699.435196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.435196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.635196 (E_RNA) where: Base-Base interactions energy: -397.115 where: short stacking energy: -153.495 Base-Backbone interact. energy: 0.947 local terms energy: -175.467888 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -690.686151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.686151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.886151 (E_RNA) where: Base-Base interactions energy: -393.113 where: short stacking energy: -153.295 Base-Backbone interact. energy: 1.659 local terms energy: -171.432042 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -708.336717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.336717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.136717 (E_RNA) where: Base-Base interactions energy: -402.683 where: short stacking energy: -158.549 Base-Backbone interact. energy: 1.906 local terms energy: -174.359776 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -10.862 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -707.633361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.633361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.433361 (E_RNA) where: Base-Base interactions energy: -402.578 where: short stacking energy: -158.499 Base-Backbone interact. energy: 1.991 local terms energy: -173.845988 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -700.057257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.057257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.057257 (E_RNA) where: Base-Base interactions energy: -401.325 where: short stacking energy: -154.773 Base-Backbone interact. energy: 2.133 local terms energy: -174.864367 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -28.177 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: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -705.350675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.350675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.950675 (E_RNA) where: Base-Base interactions energy: -403.516 where: short stacking energy: -155.042 Base-Backbone interact. energy: 1.215 local terms energy: -171.650165 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -704.758349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.758349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.158349 (E_RNA) where: Base-Base interactions energy: -408.128 where: short stacking energy: -165.141 Base-Backbone interact. energy: 1.945 local terms energy: -168.975403 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -714.959555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.959555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.159555 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -160.153 Base-Backbone interact. energy: 2.070 local terms energy: -174.310164 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: -127.800 (S_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: -718.885503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.885503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.685503 (E_RNA) where: Base-Base interactions energy: -409.304 where: short stacking energy: -165.035 Base-Backbone interact. energy: 2.545 local terms energy: -178.926370 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -712.965176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.965176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.365176 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -160.749 Base-Backbone interact. energy: 1.898 local terms energy: -169.866866 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -718.686479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.686479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.486479 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -164.630 Base-Backbone interact. energy: 1.870 local terms energy: -175.517819 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -710.919512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.919512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.519512 (E_RNA) where: Base-Base interactions energy: -410.185 where: short stacking energy: -166.555 Base-Backbone interact. energy: 3.751 local terms energy: -173.085998 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -698.275337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.275337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.475337 (E_RNA) where: Base-Base interactions energy: -402.573 where: short stacking energy: -153.388 Base-Backbone interact. energy: 2.634 local terms energy: -170.535565 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -705.037791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.037791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.837791 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -153.308 Base-Backbone interact. energy: 2.483 local terms energy: -173.976534 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -698.088238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.088238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.888238 (E_RNA) where: Base-Base interactions energy: -395.103 where: short stacking energy: -152.407 Base-Backbone interact. energy: 1.948 local terms energy: -171.733766 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -9.577 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: -133.200 (S_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: 446 Temperature: 1.300000 Total energy: -709.550082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.550082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.350082 (E_RNA) where: Base-Base interactions energy: -404.686 where: short stacking energy: -161.527 Base-Backbone interact. energy: 1.562 local terms energy: -173.225938 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: -133.200 (S_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: 446 Temperature: 1.350000 Total energy: -694.604369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.604369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.804369 (E_RNA) where: Base-Base interactions energy: -394.945 where: short stacking energy: -153.588 Base-Backbone interact. energy: 1.694 local terms energy: -173.553628 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -30.364 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -711.754940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.754940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.754940 (E_RNA) where: Base-Base interactions energy: -416.001 where: short stacking energy: -159.422 Base-Backbone interact. energy: 2.021 local terms energy: -171.774646 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -713.954649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.954649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.154649 (E_RNA) where: Base-Base interactions energy: -410.173 where: short stacking energy: -163.935 Base-Backbone interact. energy: 0.336 local terms energy: -176.317377 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -710.940327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.940327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.340327 (E_RNA) where: Base-Base interactions energy: -408.143 where: short stacking energy: -161.123 Base-Backbone interact. energy: 1.787 local terms energy: -174.983709 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -10.946 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -720.774655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.774655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.574655 (E_RNA) where: Base-Base interactions energy: -412.767 where: short stacking energy: -162.798 Base-Backbone interact. energy: 2.549 local terms energy: -177.356294 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -710.152351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.152351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.552351 (E_RNA) where: Base-Base interactions energy: -408.665 where: short stacking energy: -160.958 Base-Backbone interact. energy: 1.952 local terms energy: -173.839407 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -706.714762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.714762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.314762 (E_RNA) where: Base-Base interactions energy: -407.062 where: short stacking energy: -156.888 Base-Backbone interact. energy: 2.361 local terms energy: -170.613880 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: -131.400 (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: 447 Temperature: 1.200000 Total energy: -710.208366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.208366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.008366 (E_RNA) where: Base-Base interactions energy: -406.592 where: short stacking energy: -161.041 Base-Backbone interact. energy: 1.583 local terms energy: -171.998924 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -693.635828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.635828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.035828 (E_RNA) where: Base-Base interactions energy: -398.251 where: short stacking energy: -155.014 Base-Backbone interact. energy: 2.052 local terms energy: -167.836241 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: -129.600 (S_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: 447 Temperature: 1.300000 Total energy: -692.502259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.502259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.902259 (E_RNA) where: Base-Base interactions energy: -399.530 where: short stacking energy: -147.377 Base-Backbone interact. energy: 1.957 local terms energy: -165.329987 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -685.263421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.263421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.063421 (E_RNA) where: Base-Base interactions energy: -393.980 where: short stacking energy: -149.408 Base-Backbone interact. energy: 1.122 local terms energy: -168.204716 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -41.960 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: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -719.584192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.584192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.384192 (E_RNA) where: Base-Base interactions energy: -410.985 where: short stacking energy: -164.259 Base-Backbone interact. energy: 2.647 local terms energy: -178.045647 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: -133.200 (S_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: 448 Temperature: 0.950000 Total energy: -710.425291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.425291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.625291 (E_RNA) where: Base-Base interactions energy: -406.499 where: short stacking energy: -158.924 Base-Backbone interact. energy: 1.890 local terms energy: -178.015834 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -717.744116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.744116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.544116 (E_RNA) where: Base-Base interactions energy: -414.021 where: short stacking energy: -165.453 Base-Backbone interact. energy: 2.308 local terms energy: -172.831851 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -718.968140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.968140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.768140 (E_RNA) where: Base-Base interactions energy: -406.982 where: short stacking energy: -162.338 Base-Backbone interact. energy: 1.902 local terms energy: -180.687739 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -717.153685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.153685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.953685 (E_RNA) where: Base-Base interactions energy: -406.045 where: short stacking energy: -161.731 Base-Backbone interact. energy: 2.253 local terms energy: -180.161563 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -717.146904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.146904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346904 (E_RNA) where: Base-Base interactions energy: -415.040 where: short stacking energy: -160.204 Base-Backbone interact. energy: 2.785 local terms energy: -177.091715 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -695.351148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.351148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551148 (E_RNA) where: Base-Base interactions energy: -394.021 where: short stacking energy: -153.221 Base-Backbone interact. energy: 2.217 local terms energy: -175.746895 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: -127.800 (S_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: 448 Temperature: 1.250000 Total energy: -698.068218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.068218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.868218 (E_RNA) where: Base-Base interactions energy: -401.693 where: short stacking energy: -156.375 Base-Backbone interact. energy: 2.367 local terms energy: -165.542254 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -10.192 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -693.265371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.265371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.465371 (E_RNA) where: Base-Base interactions energy: -392.816 where: short stacking energy: -149.137 Base-Backbone interact. energy: 2.239 local terms energy: -174.888700 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: -127.800 (S_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: 448 Temperature: 1.350000 Total energy: -688.651459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.651459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.451459 (E_RNA) where: Base-Base interactions energy: -394.070 where: short stacking energy: -155.505 Base-Backbone interact. energy: 0.510 local terms energy: -170.891663 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -708.514792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.514792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.514792 (E_RNA) where: Base-Base interactions energy: -408.941 where: short stacking energy: -155.547 Base-Backbone interact. energy: 1.833 local terms energy: -175.406552 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -30.096 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: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -718.391425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.391425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.191425 (E_RNA) where: Base-Base interactions energy: -414.321 where: short stacking energy: -164.303 Base-Backbone interact. energy: 2.260 local terms energy: -173.130525 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -712.628962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.628962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.428962 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -152.002 Base-Backbone interact. energy: 2.064 local terms energy: -177.316542 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: -133.200 (S_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: -712.205686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.205686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.805686 (E_RNA) where: Base-Base interactions energy: -406.730 where: short stacking energy: -160.204 Base-Backbone interact. energy: 2.139 local terms energy: -176.214998 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -707.473489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.473489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.673489 (E_RNA) where: Base-Base interactions energy: -408.393 where: short stacking energy: -146.232 Base-Backbone interact. energy: 1.980 local terms energy: -173.260114 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: -127.800 (S_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: 449 Temperature: 1.150000 Total energy: -703.739640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.739640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.539640 (E_RNA) where: Base-Base interactions energy: -402.392 where: short stacking energy: -161.643 Base-Backbone interact. energy: 2.134 local terms energy: -170.281463 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -7.691 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -717.727323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.727323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.327323 (E_RNA) where: Base-Base interactions energy: -412.507 where: short stacking energy: -161.832 Base-Backbone interact. energy: 2.057 local terms energy: -175.876630 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -690.804139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.804139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.804139 (E_RNA) where: Base-Base interactions energy: -396.065 where: short stacking energy: -153.776 Base-Backbone interact. energy: 2.608 local terms energy: -171.346990 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -30.590 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: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -693.574740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.574740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.574740 (E_RNA) where: Base-Base interactions energy: -401.749 where: short stacking energy: -152.530 Base-Backbone interact. energy: 1.535 local terms energy: -167.360834 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -9.418 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -690.220211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.220211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.220211 (E_RNA) where: Base-Base interactions energy: -406.047 where: short stacking energy: -152.692 Base-Backbone interact. energy: 0.699 local terms energy: -158.871846 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -5.123 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -720.620930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.620930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420930 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -156.860 Base-Backbone interact. energy: 2.073 local terms energy: -169.356621 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -715.759230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.759230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.959230 (E_RNA) where: Base-Base interactions energy: -410.958 where: short stacking energy: -156.816 Base-Backbone interact. energy: 0.847 local terms energy: -177.848144 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -719.692674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.692674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.492674 (E_RNA) where: Base-Base interactions energy: -409.661 where: short stacking energy: -163.307 Base-Backbone interact. energy: 2.034 local terms energy: -178.865645 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: -133.200 (S_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: 450 Temperature: 1.050000 Total energy: -716.455001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.455001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.255001 (E_RNA) where: Base-Base interactions energy: -410.917 where: short stacking energy: -165.851 Base-Backbone interact. energy: 1.995 local terms energy: -174.333321 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: -133.200 (S_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: 450 Temperature: 1.100000 Total energy: -703.136523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.136523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.936523 (E_RNA) where: Base-Base interactions energy: -406.460 where: short stacking energy: -148.778 Base-Backbone interact. energy: 1.239 local terms energy: -173.715563 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -703.816918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.816918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.816918 (E_RNA) where: Base-Base interactions energy: -407.040 where: short stacking energy: -149.594 Base-Backbone interact. energy: 1.068 local terms energy: -171.844258 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -11.760 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -700.322844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.322844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.322844 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -155.921 Base-Backbone interact. energy: 2.116 local terms energy: -171.407314 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -698.070590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.070590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.870590 (E_RNA) where: Base-Base interactions energy: -402.420 where: short stacking energy: -149.081 Base-Backbone interact. energy: 1.984 local terms energy: -164.434816 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: -133.200 (S_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: 450 Temperature: 1.300000 Total energy: -694.781447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.781447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.581447 (E_RNA) where: Base-Base interactions energy: -393.901 where: short stacking energy: -147.917 Base-Backbone interact. energy: 2.762 local terms energy: -170.442856 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: -133.200 (S_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: 450 Temperature: 1.350000 Total energy: -685.724091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.724091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.924091 (E_RNA) where: Base-Base interactions energy: -392.104 where: short stacking energy: -155.018 Base-Backbone interact. energy: 5.517 local terms energy: -171.337165 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -722.905558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.905558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.505558 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -160.309 Base-Backbone interact. energy: 2.221 local terms energy: -177.824945 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -717.538525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.538525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.338525 (E_RNA) where: Base-Base interactions energy: -411.256 where: short stacking energy: -160.922 Base-Backbone interact. energy: 3.318 local terms energy: -176.400806 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -707.417333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.417333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.417333 (E_RNA) where: Base-Base interactions energy: -407.093 where: short stacking energy: -156.648 Base-Backbone interact. energy: 1.418 local terms energy: -175.742827 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -26.605 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: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -719.229869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.229869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.029869 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -161.917 Base-Backbone interact. energy: 2.078 local terms energy: -177.838778 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -719.054267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.054267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.654267 (E_RNA) where: Base-Base interactions energy: -409.437 where: short stacking energy: -161.372 Base-Backbone interact. energy: 1.519 local terms energy: -179.736265 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -709.604204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.604204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.404204 (E_RNA) where: Base-Base interactions energy: -403.989 where: short stacking energy: -157.531 Base-Backbone interact. energy: 1.847 local terms energy: -174.261677 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -697.673826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.673826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.873826 (E_RNA) where: Base-Base interactions energy: -404.257 where: short stacking energy: -160.553 Base-Backbone interact. energy: 2.008 local terms energy: -167.625454 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -10.452 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: -127.800 (S_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: 451 Temperature: 1.250000 Total energy: -702.508760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.508760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.308760 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -160.915 Base-Backbone interact. energy: 1.956 local terms energy: -169.073899 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -708.072529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.072529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.872529 (E_RNA) where: Base-Base interactions energy: -404.698 where: short stacking energy: -156.499 Base-Backbone interact. energy: 1.971 local terms energy: -172.145915 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -10.197 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: -133.200 (S_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: 451 Temperature: 1.350000 Total energy: -687.775760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.775760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.975760 (E_RNA) where: Base-Base interactions energy: -395.890 where: short stacking energy: -150.298 Base-Backbone interact. energy: 2.234 local terms energy: -166.319034 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -11.045 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -722.830431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.830431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.630431 (E_RNA) where: Base-Base interactions energy: -414.209 where: short stacking energy: -166.176 Base-Backbone interact. energy: 2.571 local terms energy: -177.992751 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -12.467 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -717.048545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.048545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.848545 (E_RNA) where: Base-Base interactions energy: -413.597 where: short stacking energy: -159.019 Base-Backbone interact. energy: 1.756 local terms energy: -172.007393 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: -133.200 (S_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: 452 Temperature: 1.000000 Total energy: -716.165467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.165467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.765467 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -164.017 Base-Backbone interact. energy: 1.848 local terms energy: -176.086185 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -701.108137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.108137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.308137 (E_RNA) where: Base-Base interactions energy: -402.368 where: short stacking energy: -152.411 Base-Backbone interact. energy: 1.103 local terms energy: -172.043630 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -41.751 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -712.951915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.951915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.751915 (E_RNA) where: Base-Base interactions energy: -407.718 where: short stacking energy: -159.111 Base-Backbone interact. energy: 0.779 local terms energy: -172.812633 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -11.375 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -704.442224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.442224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.842224 (E_RNA) where: Base-Base interactions energy: -407.664 where: short stacking energy: -158.934 Base-Backbone interact. energy: 1.897 local terms energy: -169.075130 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: -129.600 (S_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: 452 Temperature: 1.200000 Total energy: -711.915434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.915434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.515434 (E_RNA) where: Base-Base interactions energy: -407.191 where: short stacking energy: -163.377 Base-Backbone interact. energy: 2.647 local terms energy: -175.970932 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -10.383 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -698.318467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.318467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.518467 (E_RNA) where: Base-Base interactions energy: -395.577 where: short stacking energy: -157.853 Base-Backbone interact. energy: 1.287 local terms energy: -176.228680 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -693.828590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.828590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.828590 (E_RNA) where: Base-Base interactions energy: -401.872 where: short stacking energy: -153.471 Base-Backbone interact. energy: 2.149 local terms energy: -168.105853 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -23.584 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: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -692.003390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.003390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.803390 (E_RNA) where: Base-Base interactions energy: -395.352 where: short stacking energy: -151.376 Base-Backbone interact. energy: 2.066 local terms energy: -165.516914 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: -133.200 (S_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: 453 Temperature: 0.900000 Total energy: -725.575601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.575601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.375601 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -164.384 Base-Backbone interact. energy: 0.039 local terms energy: -178.924605 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -725.668789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.668789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.268789 (E_RNA) where: Base-Base interactions energy: -417.585 where: short stacking energy: -162.481 Base-Backbone interact. energy: 2.121 local terms energy: -178.803972 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: -131.400 (S_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: 453 Temperature: 1.000000 Total energy: -710.464178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.464178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.864178 (E_RNA) where: Base-Base interactions energy: -407.481 where: short stacking energy: -157.812 Base-Backbone interact. energy: 0.153 local terms energy: -173.536183 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -713.175564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.175564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.975564 (E_RNA) where: Base-Base interactions energy: -403.926 where: short stacking energy: -160.197 Base-Backbone interact. energy: 2.034 local terms energy: -178.084080 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -701.385327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.385327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.585327 (E_RNA) where: Base-Base interactions energy: -403.372 where: short stacking energy: -157.988 Base-Backbone interact. energy: 0.946 local terms energy: -171.159903 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: -127.800 (S_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: 453 Temperature: 1.150000 Total energy: -716.941513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.941513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.741513 (E_RNA) where: Base-Base interactions energy: -413.554 where: short stacking energy: -165.697 Base-Backbone interact. energy: 2.024 local terms energy: -172.211117 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -11.469 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -698.372934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.372934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.172934 (E_RNA) where: Base-Base interactions energy: -401.745 where: short stacking energy: -152.822 Base-Backbone interact. energy: 1.830 local terms energy: -165.258583 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: -133.200 (S_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: 453 Temperature: 1.250000 Total energy: -701.428596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.428596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.228596 (E_RNA) where: Base-Base interactions energy: -398.003 where: short stacking energy: -155.187 Base-Backbone interact. energy: 2.472 local terms energy: -172.697615 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -8.815 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -699.307834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.307834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.107834 (E_RNA) where: Base-Base interactions energy: -394.933 where: short stacking energy: -155.806 Base-Backbone interact. energy: 1.960 local terms energy: -173.134404 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -9.900 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -701.557690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.557690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.357690 (E_RNA) where: Base-Base interactions energy: -399.592 where: short stacking energy: -153.864 Base-Backbone interact. energy: 3.592 local terms energy: -172.357016 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -725.164450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.164450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.764450 (E_RNA) where: Base-Base interactions energy: -411.271 where: short stacking energy: -157.967 Base-Backbone interact. energy: 0.393 local terms energy: -182.886420 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -726.112026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.112026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.912026 (E_RNA) where: Base-Base interactions energy: -417.692 where: short stacking energy: -166.657 Base-Backbone interact. energy: 3.645 local terms energy: -178.865170 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: -133.200 (S_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: 454 Temperature: 1.000000 Total energy: -722.479766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.479766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.279766 (E_RNA) where: Base-Base interactions energy: -410.100 where: short stacking energy: -165.681 Base-Backbone interact. energy: 2.037 local terms energy: -181.216983 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -715.162264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.162264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.362264 (E_RNA) where: Base-Base interactions energy: -406.868 where: short stacking energy: -159.795 Base-Backbone interact. energy: 1.786 local terms energy: -182.280135 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -707.888454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.888454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.688454 (E_RNA) where: Base-Base interactions energy: -403.105 where: short stacking energy: -156.172 Base-Backbone interact. energy: 1.607 local terms energy: -173.191355 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -697.812236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.812236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.012236 (E_RNA) where: Base-Base interactions energy: -400.221 where: short stacking energy: -153.058 Base-Backbone interact. energy: 0.441 local terms energy: -170.232497 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -696.601189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.601189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.001189 (E_RNA) where: Base-Base interactions energy: -403.594 where: short stacking energy: -151.425 Base-Backbone interact. energy: 1.600 local terms energy: -165.007027 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -698.766030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.766030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.566030 (E_RNA) where: Base-Base interactions energy: -398.420 where: short stacking energy: -158.097 Base-Backbone interact. energy: 1.629 local terms energy: -168.774792 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -9.070 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -694.239070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.239070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.439070 (E_RNA) where: Base-Base interactions energy: -395.471 where: short stacking energy: -156.885 Base-Backbone interact. energy: 1.615 local terms energy: -172.583475 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -694.937946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.937946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.537946 (E_RNA) where: Base-Base interactions energy: -392.825 where: short stacking energy: -148.567 Base-Backbone interact. energy: 2.055 local terms energy: -172.768047 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -720.993131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.993131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.593131 (E_RNA) where: Base-Base interactions energy: -413.015 where: short stacking energy: -162.405 Base-Backbone interact. energy: 0.152 local terms energy: -176.730973 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -726.472975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.472975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.272975 (E_RNA) where: Base-Base interactions energy: -415.921 where: short stacking energy: -165.515 Base-Backbone interact. energy: 2.102 local terms energy: -179.453982 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -719.142623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.142623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.942623 (E_RNA) where: Base-Base interactions energy: -409.366 where: short stacking energy: -161.513 Base-Backbone interact. energy: 1.733 local terms energy: -178.310509 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -714.523617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.523617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.323617 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -157.281 Base-Backbone interact. energy: 2.027 local terms energy: -177.866535 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -717.857948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.857948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.457948 (E_RNA) where: Base-Base interactions energy: -412.764 where: short stacking energy: -164.923 Base-Backbone interact. energy: 1.886 local terms energy: -175.579680 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -696.988615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.988615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.788615 (E_RNA) where: Base-Base interactions energy: -392.599 where: short stacking energy: -154.197 Base-Backbone interact. energy: 2.082 local terms energy: -173.271624 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -696.506229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.506229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.706229 (E_RNA) where: Base-Base interactions energy: -400.638 where: short stacking energy: -157.044 Base-Backbone interact. energy: 1.164 local terms energy: -169.232046 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -695.261040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.261040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.461040 (E_RNA) where: Base-Base interactions energy: -395.498 where: short stacking energy: -151.682 Base-Backbone interact. energy: 1.052 local terms energy: -173.015201 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -694.622598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.622598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.822598 (E_RNA) where: Base-Base interactions energy: -400.270 where: short stacking energy: -151.079 Base-Backbone interact. energy: 2.117 local terms energy: -168.669159 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -696.933617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.933617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.733617 (E_RNA) where: Base-Base interactions energy: -396.270 where: short stacking energy: -159.814 Base-Backbone interact. energy: 2.114 local terms energy: -169.577942 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -11.811 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: -133.200 (S_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: 456 Temperature: 0.900000 Total energy: -722.021820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.021820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.821820 (E_RNA) where: Base-Base interactions energy: -414.100 where: short stacking energy: -165.081 Base-Backbone interact. energy: 1.993 local terms energy: -176.714496 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -718.414530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.414530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.214530 (E_RNA) where: Base-Base interactions energy: -411.647 where: short stacking energy: -163.526 Base-Backbone interact. energy: 2.015 local terms energy: -175.582553 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -722.237957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.237957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.037957 (E_RNA) where: Base-Base interactions energy: -410.156 where: short stacking energy: -163.057 Base-Backbone interact. energy: 1.811 local terms energy: -180.692941 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -712.926901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.926901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.126901 (E_RNA) where: Base-Base interactions energy: -411.372 where: short stacking energy: -166.359 Base-Backbone interact. energy: 2.040 local terms energy: -175.794619 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -709.758398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.758398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358398 (E_RNA) where: Base-Base interactions energy: -406.523 where: short stacking energy: -160.636 Base-Backbone interact. energy: 2.277 local terms energy: -174.112633 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -701.826209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.826209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026209 (E_RNA) where: Base-Base interactions energy: -398.975 where: short stacking energy: -156.087 Base-Backbone interact. energy: 1.544 local terms energy: -176.595004 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -691.723436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.723436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.923436 (E_RNA) where: Base-Base interactions energy: -395.346 where: short stacking energy: -151.994 Base-Backbone interact. energy: 0.780 local terms energy: -169.357274 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -694.835539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.835539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.835539 (E_RNA) where: Base-Base interactions energy: -399.947 where: short stacking energy: -158.685 Base-Backbone interact. energy: 1.720 local terms energy: -170.608038 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -692.064575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.064575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.064575 (E_RNA) where: Base-Base interactions energy: -399.021 where: short stacking energy: -145.847 Base-Backbone interact. energy: 1.807 local terms energy: -168.850517 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -40.733 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: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -694.746613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.746613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.946613 (E_RNA) where: Base-Base interactions energy: -401.989 where: short stacking energy: -158.749 Base-Backbone interact. energy: 3.479 local terms energy: -168.436700 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -10.259 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -725.545899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.545899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.345899 (E_RNA) where: Base-Base interactions energy: -417.108 where: short stacking energy: -167.370 Base-Backbone interact. energy: 2.147 local terms energy: -177.385418 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -724.375586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.375586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.175586 (E_RNA) where: Base-Base interactions energy: -414.356 where: short stacking energy: -165.452 Base-Backbone interact. energy: 1.838 local terms energy: -178.657599 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -722.718824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.718824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.518824 (E_RNA) where: Base-Base interactions energy: -411.873 where: short stacking energy: -160.403 Base-Backbone interact. energy: 1.992 local terms energy: -179.637863 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -716.388393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.388393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188393 (E_RNA) where: Base-Base interactions energy: -407.717 where: short stacking energy: -164.225 Base-Backbone interact. energy: 2.554 local terms energy: -178.024914 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: -133.200 (S_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: 457 Temperature: 1.100000 Total energy: -704.648678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.648678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.448678 (E_RNA) where: Base-Base interactions energy: -401.578 where: short stacking energy: -159.885 Base-Backbone interact. energy: 2.108 local terms energy: -171.978499 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -8.959 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -705.945683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.945683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.145683 (E_RNA) where: Base-Base interactions energy: -407.567 where: short stacking energy: -154.360 Base-Backbone interact. energy: 0.653 local terms energy: -171.231747 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -708.192371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.192371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.792371 (E_RNA) where: Base-Base interactions energy: -407.080 where: short stacking energy: -164.699 Base-Backbone interact. energy: 1.921 local terms energy: -171.633631 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -709.778164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.778164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.578164 (E_RNA) where: Base-Base interactions energy: -409.767 where: short stacking energy: -159.807 Base-Backbone interact. energy: 2.438 local terms energy: -169.249117 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -705.874408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.874408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.674408 (E_RNA) where: Base-Base interactions energy: -404.905 where: short stacking energy: -159.287 Base-Backbone interact. energy: 1.569 local terms energy: -169.338522 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: -133.200 (S_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: 457 Temperature: 1.350000 Total energy: -692.665350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.665350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.265350 (E_RNA) where: Base-Base interactions energy: -394.894 where: short stacking energy: -155.929 Base-Backbone interact. energy: 1.907 local terms energy: -168.277713 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -11.347 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -722.580360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.580360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.980360 (E_RNA) where: Base-Base interactions energy: -413.985 where: short stacking energy: -160.583 Base-Backbone interact. energy: 0.148 local terms energy: -179.143061 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: -129.600 (S_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: 458 Temperature: 0.950000 Total energy: -725.372699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.372699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.172699 (E_RNA) where: Base-Base interactions energy: -415.352 where: short stacking energy: -163.557 Base-Backbone interact. energy: 1.459 local terms energy: -178.279982 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -718.056929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.056929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.856929 (E_RNA) where: Base-Base interactions energy: -412.961 where: short stacking energy: -165.842 Base-Backbone interact. energy: 2.066 local terms energy: -173.962004 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -11.009 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -718.961962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.961962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.761962 (E_RNA) where: Base-Base interactions energy: -411.149 where: short stacking energy: -162.610 Base-Backbone interact. energy: 2.018 local terms energy: -176.630697 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: -133.200 (S_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: 458 Temperature: 1.100000 Total energy: -718.882165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.882165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.682165 (E_RNA) where: Base-Base interactions energy: -411.385 where: short stacking energy: -165.570 Base-Backbone interact. energy: 1.912 local terms energy: -176.208604 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -11.493 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -715.582452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.582452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.382452 (E_RNA) where: Base-Base interactions energy: -410.580 where: short stacking energy: -165.119 Base-Backbone interact. energy: 2.116 local terms energy: -173.918901 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -709.565663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.565663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.365663 (E_RNA) where: Base-Base interactions energy: -404.989 where: short stacking energy: -157.383 Base-Backbone interact. energy: 1.102 local terms energy: -172.478914 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -11.320 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: -133.200 (S_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: 458 Temperature: 1.250000 Total energy: -692.709315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.709315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.509315 (E_RNA) where: Base-Base interactions energy: -401.047 where: short stacking energy: -154.794 Base-Backbone interact. energy: 2.795 local terms energy: -161.257816 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -8.934 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: -133.200 (S_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: 458 Temperature: 1.300000 Total energy: -696.283725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.283725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.483725 (E_RNA) where: Base-Base interactions energy: -394.059 where: short stacking energy: -150.274 Base-Backbone interact. energy: 0.555 local terms energy: -174.979949 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: -127.800 (S_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: -694.890796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.890796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.490796 (E_RNA) where: Base-Base interactions energy: -401.382 where: short stacking energy: -153.544 Base-Backbone interact. energy: 2.073 local terms energy: -164.181331 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -719.681299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.681299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.481299 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -165.774 Base-Backbone interact. energy: 2.133 local terms energy: -182.609698 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -724.545738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.545738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.345738 (E_RNA) where: Base-Base interactions energy: -417.145 where: short stacking energy: -167.200 Base-Backbone interact. energy: 3.201 local terms energy: -177.402635 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -722.407173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.407173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.607173 (E_RNA) where: Base-Base interactions energy: -420.533 where: short stacking energy: -161.164 Base-Backbone interact. energy: 2.146 local terms energy: -176.219992 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: -127.800 (S_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: 459 Temperature: 1.050000 Total energy: -712.571009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.571009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.371009 (E_RNA) where: Base-Base interactions energy: -403.119 where: short stacking energy: -160.344 Base-Backbone interact. energy: 2.146 local terms energy: -178.398045 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -715.067323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.067323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.867323 (E_RNA) where: Base-Base interactions energy: -406.518 where: short stacking energy: -163.049 Base-Backbone interact. energy: 1.839 local terms energy: -177.188484 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -10.806 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -713.497179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.497179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.697179 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -153.893 Base-Backbone interact. energy: 2.781 local terms energy: -177.456726 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -707.234723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.234723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.834723 (E_RNA) where: Base-Base interactions energy: -405.775 where: short stacking energy: -160.953 Base-Backbone interact. energy: 3.354 local terms energy: -173.413559 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -8.874 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: -131.400 (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: 459 Temperature: 1.250000 Total energy: -703.044451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.044451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.644451 (E_RNA) where: Base-Base interactions energy: -402.474 where: short stacking energy: -161.274 Base-Backbone interact. energy: 4.039 local terms energy: -173.209755 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -708.906769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.906769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.706769 (E_RNA) where: Base-Base interactions energy: -406.626 where: short stacking energy: -157.231 Base-Backbone interact. energy: 1.453 local terms energy: -170.533759 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: -133.200 (S_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: -688.305639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.305639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.505639 (E_RNA) where: Base-Base interactions energy: -394.250 where: short stacking energy: -154.214 Base-Backbone interact. energy: 1.905 local terms energy: -168.160373 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -723.748372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.748372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.548372 (E_RNA) where: Base-Base interactions energy: -412.789 where: short stacking energy: -163.268 Base-Backbone interact. energy: 2.034 local terms energy: -179.793046 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: -133.200 (S_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: 460 Temperature: 0.950000 Total energy: -718.483650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.483650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.283650 (E_RNA) where: Base-Base interactions energy: -412.267 where: short stacking energy: -166.609 Base-Backbone interact. energy: 3.795 local terms energy: -176.811525 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: -133.200 (S_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: 460 Temperature: 1.000000 Total energy: -707.504184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.504184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.904184 (E_RNA) where: Base-Base interactions energy: -408.606 where: short stacking energy: -159.786 Base-Backbone interact. energy: 2.060 local terms energy: -171.358630 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -716.726427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.726427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.926427 (E_RNA) where: Base-Base interactions energy: -419.262 where: short stacking energy: -162.617 Base-Backbone interact. energy: 2.036 local terms energy: -171.700533 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -716.990610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.990610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.790610 (E_RNA) where: Base-Base interactions energy: -406.600 where: short stacking energy: -161.762 Base-Backbone interact. energy: 2.066 local terms energy: -179.256714 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -706.748482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.748482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.548482 (E_RNA) where: Base-Base interactions energy: -404.710 where: short stacking energy: -158.683 Base-Backbone interact. energy: 2.009 local terms energy: -170.847537 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -702.334905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.334905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.134905 (E_RNA) where: Base-Base interactions energy: -403.685 where: short stacking energy: -158.996 Base-Backbone interact. energy: 0.942 local terms energy: -166.391472 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -8.415 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -697.945153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.945153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.145153 (E_RNA) where: Base-Base interactions energy: -395.749 where: short stacking energy: -156.542 Base-Backbone interact. energy: 1.707 local terms energy: -176.103103 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -701.024282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.024282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.824282 (E_RNA) where: Base-Base interactions energy: -400.216 where: short stacking energy: -156.095 Base-Backbone interact. energy: 2.081 local terms energy: -169.689223 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: -133.200 (S_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: 460 Temperature: 1.350000 Total energy: -705.009911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.009911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.609911 (E_RNA) where: Base-Base interactions energy: -402.395 where: short stacking energy: -157.846 Base-Backbone interact. energy: 1.027 local terms energy: -172.241541 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -12.139 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -724.982759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.982759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.782759 (E_RNA) where: Base-Base interactions energy: -412.956 where: short stacking energy: -162.977 Base-Backbone interact. energy: 2.147 local terms energy: -180.973935 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -715.825530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.825530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.425530 (E_RNA) where: Base-Base interactions energy: -404.434 where: short stacking energy: -160.303 Base-Backbone interact. energy: 2.008 local terms energy: -181.999703 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: -131.400 (S_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: 461 Temperature: 1.000000 Total energy: -714.707289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.707289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.307289 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -164.396 Base-Backbone interact. energy: 1.978 local terms energy: -177.642133 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -711.673360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.673360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.473360 (E_RNA) where: Base-Base interactions energy: -408.677 where: short stacking energy: -153.371 Base-Backbone interact. energy: 1.839 local terms energy: -171.635426 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -714.624842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.624842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.424842 (E_RNA) where: Base-Base interactions energy: -408.508 where: short stacking energy: -159.306 Base-Backbone interact. energy: 1.737 local terms energy: -174.653844 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -706.255758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.255758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.455758 (E_RNA) where: Base-Base interactions energy: -412.430 where: short stacking energy: -159.527 Base-Backbone interact. energy: 2.460 local terms energy: -168.486174 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -9.742 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -691.005062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.005062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.205062 (E_RNA) where: Base-Base interactions energy: -392.307 where: short stacking energy: -152.505 Base-Backbone interact. energy: 2.149 local terms energy: -173.046194 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -695.838121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.838121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.838121 (E_RNA) where: Base-Base interactions energy: -402.500 where: short stacking energy: -147.031 Base-Backbone interact. energy: 1.178 local terms energy: -168.516024 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -706.222416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.222416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.822416 (E_RNA) where: Base-Base interactions energy: -403.584 where: short stacking energy: -160.320 Base-Backbone interact. energy: 2.164 local terms energy: -173.402875 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -703.053449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.053449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.853449 (E_RNA) where: Base-Base interactions energy: -399.675 where: short stacking energy: -156.955 Base-Backbone interact. energy: 0.216 local terms energy: -170.394940 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -719.460373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.460373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.260373 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -162.674 Base-Backbone interact. energy: 1.989 local terms energy: -177.117829 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -10.822 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: -133.200 (S_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: 462 Temperature: 0.950000 Total energy: -717.182445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.182445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.982445 (E_RNA) where: Base-Base interactions energy: -406.423 where: short stacking energy: -159.582 Base-Backbone interact. energy: 2.202 local terms energy: -179.761637 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -714.443761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.443761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.243761 (E_RNA) where: Base-Base interactions energy: -403.307 where: short stacking energy: -158.177 Base-Backbone interact. energy: 2.022 local terms energy: -179.958469 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: -133.200 (S_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: 462 Temperature: 1.050000 Total energy: -714.719821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.719821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519821 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -156.975 Base-Backbone interact. energy: 2.085 local terms energy: -177.561074 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -720.323422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.323422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.123422 (E_RNA) where: Base-Base interactions energy: -411.282 where: short stacking energy: -160.646 Base-Backbone interact. energy: 1.434 local terms energy: -177.275899 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -702.701753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.701753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.701753 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -152.391 Base-Backbone interact. energy: 0.861 local terms energy: -170.993795 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -31.260 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: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -699.379106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.379106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.579106 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -151.992 Base-Backbone interact. energy: 2.029 local terms energy: -171.828402 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: -127.800 (S_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: 462 Temperature: 1.250000 Total energy: -698.324552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.324552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.524552 (E_RNA) where: Base-Base interactions energy: -402.035 where: short stacking energy: -157.144 Base-Backbone interact. energy: 1.840 local terms energy: -170.328846 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -696.994223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.994223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.794223 (E_RNA) where: Base-Base interactions energy: -393.225 where: short stacking energy: -152.126 Base-Backbone interact. energy: 3.326 local terms energy: -173.895255 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: -133.200 (S_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: 462 Temperature: 1.350000 Total energy: -705.329893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.329893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.929893 (E_RNA) where: Base-Base interactions energy: -404.329 where: short stacking energy: -155.569 Base-Backbone interact. energy: 1.796 local terms energy: -171.396969 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -718.699268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.699268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499268 (E_RNA) where: Base-Base interactions energy: -409.892 where: short stacking energy: -166.504 Base-Backbone interact. energy: 2.068 local terms energy: -177.675942 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -723.351120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.351120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.151120 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -165.509 Base-Backbone interact. energy: 1.999 local terms energy: -177.030988 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -12.724 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -717.970519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.970519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.770519 (E_RNA) where: Base-Base interactions energy: -409.544 where: short stacking energy: -162.845 Base-Backbone interact. energy: 2.005 local terms energy: -177.230955 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -714.439143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.439143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.639143 (E_RNA) where: Base-Base interactions energy: -411.415 where: short stacking energy: -157.646 Base-Backbone interact. energy: 0.449 local terms energy: -175.673890 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -713.847881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.847881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.647881 (E_RNA) where: Base-Base interactions energy: -407.108 where: short stacking energy: -164.619 Base-Backbone interact. energy: 1.747 local terms energy: -175.286329 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -710.565208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.565208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.765208 (E_RNA) where: Base-Base interactions energy: -411.382 where: short stacking energy: -157.742 Base-Backbone interact. energy: 2.623 local terms energy: -174.005419 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -706.335376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.335376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.935376 (E_RNA) where: Base-Base interactions energy: -399.892 where: short stacking energy: -158.734 Base-Backbone interact. energy: 1.872 local terms energy: -176.915135 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -12.375 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -709.503165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.503165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.703165 (E_RNA) where: Base-Base interactions energy: -406.256 where: short stacking energy: -160.707 Base-Backbone interact. energy: 1.854 local terms energy: -177.301334 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -696.087161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.087161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.087161 (E_RNA) where: Base-Base interactions energy: -398.808 where: short stacking energy: -153.323 Base-Backbone interact. energy: 1.954 local terms energy: -173.233121 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -30.544 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: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -698.294661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.294661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.494661 (E_RNA) where: Base-Base interactions energy: -399.598 where: short stacking energy: -156.849 Base-Backbone interact. energy: 1.630 local terms energy: -172.526183 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -720.380665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.380665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.180665 (E_RNA) where: Base-Base interactions energy: -411.632 where: short stacking energy: -161.552 Base-Backbone interact. energy: 1.684 local terms energy: -177.232723 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -724.705078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.705078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.505078 (E_RNA) where: Base-Base interactions energy: -412.799 where: short stacking energy: -163.736 Base-Backbone interact. energy: 2.775 local terms energy: -181.480982 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: -133.200 (S_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: -713.642462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.642462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.042462 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -160.354 Base-Backbone interact. energy: 6.470 local terms energy: -177.234305 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -705.767630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.767630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.767630 (E_RNA) where: Base-Base interactions energy: -407.172 where: short stacking energy: -155.646 Base-Backbone interact. energy: 0.209 local terms energy: -172.804945 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -28.350 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: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -707.627442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.627442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.227442 (E_RNA) where: Base-Base interactions energy: -402.757 where: short stacking energy: -162.871 Base-Backbone interact. energy: 1.648 local terms energy: -175.118011 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -697.316071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.316071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.316071 (E_RNA) where: Base-Base interactions energy: -401.888 where: short stacking energy: -151.661 Base-Backbone interact. energy: 2.053 local terms energy: -171.481017 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -41.832 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: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -701.742244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.742244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.542244 (E_RNA) where: Base-Base interactions energy: -400.705 where: short stacking energy: -155.853 Base-Backbone interact. energy: 1.750 local terms energy: -169.587311 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -706.104283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.104283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.704283 (E_RNA) where: Base-Base interactions energy: -409.411 where: short stacking energy: -160.255 Base-Backbone interact. energy: 1.675 local terms energy: -166.968391 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -681.829517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.829517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.029517 (E_RNA) where: Base-Base interactions energy: -388.443 where: short stacking energy: -145.430 Base-Backbone interact. energy: 2.018 local terms energy: -167.604723 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -689.169970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.169970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.369970 (E_RNA) where: Base-Base interactions energy: -394.667 where: short stacking energy: -152.714 Base-Backbone interact. energy: 0.973 local terms energy: -167.675794 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -720.455327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.455327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.255327 (E_RNA) where: Base-Base interactions energy: -411.269 where: short stacking energy: -161.219 Base-Backbone interact. energy: 1.325 local terms energy: -177.311030 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -720.537491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.537491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.337491 (E_RNA) where: Base-Base interactions energy: -413.134 where: short stacking energy: -164.053 Base-Backbone interact. energy: 1.711 local terms energy: -175.914362 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: -133.200 (S_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: -707.094893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.094893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.294893 (E_RNA) where: Base-Base interactions energy: -408.837 where: short stacking energy: -156.657 Base-Backbone interact. energy: 1.068 local terms energy: -171.526009 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: -127.800 (S_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: -710.291212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.291212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.891212 (E_RNA) where: Base-Base interactions energy: -402.564 where: short stacking energy: -158.596 Base-Backbone interact. energy: 1.917 local terms energy: -178.244710 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -715.073490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.073490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.873490 (E_RNA) where: Base-Base interactions energy: -408.168 where: short stacking energy: -163.082 Base-Backbone interact. energy: 3.000 local terms energy: -176.705643 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -708.218952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.218952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.818952 (E_RNA) where: Base-Base interactions energy: -401.068 where: short stacking energy: -158.623 Base-Backbone interact. energy: 2.043 local terms energy: -177.793840 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: -131.400 (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: 465 Temperature: 1.200000 Total energy: -712.285662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.285662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.085662 (E_RNA) where: Base-Base interactions energy: -407.955 where: short stacking energy: -162.265 Base-Backbone interact. energy: 1.325 local terms energy: -172.455953 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: -133.200 (S_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: 465 Temperature: 1.250000 Total energy: -710.412089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.412089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.212089 (E_RNA) where: Base-Base interactions energy: -406.094 where: short stacking energy: -157.779 Base-Backbone interact. energy: 2.183 local terms energy: -173.300672 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -703.304648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.304648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.104648 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -160.954 Base-Backbone interact. energy: 2.092 local terms energy: -167.788095 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -698.610057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.610057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.010057 (E_RNA) where: Base-Base interactions energy: -394.440 where: short stacking energy: -156.093 Base-Backbone interact. energy: 1.923 local terms energy: -176.492905 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -719.344935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.344935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.144935 (E_RNA) where: Base-Base interactions energy: -414.871 where: short stacking energy: -163.887 Base-Backbone interact. energy: 2.017 local terms energy: -173.291006 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -720.513170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.513170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.113170 (E_RNA) where: Base-Base interactions energy: -410.459 where: short stacking energy: -161.581 Base-Backbone interact. energy: 2.199 local terms energy: -180.853301 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: -131.400 (S_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: 466 Temperature: 1.000000 Total energy: -712.485872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.485872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.285872 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -157.699 Base-Backbone interact. energy: 2.071 local terms energy: -177.371160 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: -133.200 (S_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: 466 Temperature: 1.050000 Total energy: -702.128800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.128800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.128800 (E_RNA) where: Base-Base interactions energy: -410.484 where: short stacking energy: -163.066 Base-Backbone interact. energy: 2.032 local terms energy: -167.676378 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -709.017586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.017586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.217586 (E_RNA) where: Base-Base interactions energy: -411.558 where: short stacking energy: -156.713 Base-Backbone interact. energy: 0.610 local terms energy: -170.269862 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -706.346971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.346971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.146971 (E_RNA) where: Base-Base interactions energy: -401.160 where: short stacking energy: -158.708 Base-Backbone interact. energy: 1.948 local terms energy: -173.935278 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -10.819 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: -133.200 (S_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: 466 Temperature: 1.200000 Total energy: -713.618974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.618974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.018974 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -164.547 Base-Backbone interact. energy: 3.144 local terms energy: -178.119814 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -714.061242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.061242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.861242 (E_RNA) where: Base-Base interactions energy: -405.351 where: short stacking energy: -155.418 Base-Backbone interact. energy: 2.064 local terms energy: -177.573692 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -697.216995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.216995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.816995 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -157.464 Base-Backbone interact. energy: 1.870 local terms energy: -166.180955 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -694.963047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.963047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.563047 (E_RNA) where: Base-Base interactions energy: -397.948 where: short stacking energy: -155.929 Base-Backbone interact. energy: 1.959 local terms energy: -167.574858 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -720.089071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.089071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.889071 (E_RNA) where: Base-Base interactions energy: -412.990 where: short stacking energy: -166.386 Base-Backbone interact. energy: 2.361 local terms energy: -176.260034 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: -133.200 (S_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: 467 Temperature: 0.950000 Total energy: -718.965307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.965307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.765307 (E_RNA) where: Base-Base interactions energy: -409.639 where: short stacking energy: -163.626 Base-Backbone interact. energy: 0.809 local terms energy: -176.934775 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -10.768 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -721.594070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.594070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.394070 (E_RNA) where: Base-Base interactions energy: -410.921 where: short stacking energy: -163.644 Base-Backbone interact. energy: 2.017 local terms energy: -179.489585 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -711.401294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.401294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.601294 (E_RNA) where: Base-Base interactions energy: -412.271 where: short stacking energy: -161.142 Base-Backbone interact. energy: 1.766 local terms energy: -173.096835 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -709.122965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.122965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.522965 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -161.410 Base-Backbone interact. energy: 2.633 local terms energy: -175.613458 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -10.794 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: -129.600 (S_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: 467 Temperature: 1.150000 Total energy: -711.245863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.245863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045863 (E_RNA) where: Base-Base interactions energy: -407.481 where: short stacking energy: -159.289 Base-Backbone interact. energy: 1.806 local terms energy: -172.371491 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -9.128 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -705.851134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.851134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.051134 (E_RNA) where: Base-Base interactions energy: -406.030 where: short stacking energy: -165.100 Base-Backbone interact. energy: 2.105 local terms energy: -174.126105 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -707.830907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.830907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.630907 (E_RNA) where: Base-Base interactions energy: -399.990 where: short stacking energy: -152.641 Base-Backbone interact. energy: 2.050 local terms energy: -176.691553 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: -133.200 (S_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: 467 Temperature: 1.300000 Total energy: -689.851630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.851630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.851630 (E_RNA) where: Base-Base interactions energy: -395.027 where: short stacking energy: -151.543 Base-Backbone interact. energy: 1.661 local terms energy: -170.485392 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -41.414 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: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -690.186387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.186387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.986387 (E_RNA) where: Base-Base interactions energy: -399.577 where: short stacking energy: -154.673 Base-Backbone interact. energy: 2.061 local terms energy: -168.470391 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -721.964605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.964605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.764605 (E_RNA) where: Base-Base interactions energy: -409.784 where: short stacking energy: -161.027 Base-Backbone interact. energy: 1.920 local terms energy: -180.901080 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: -133.200 (S_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: 468 Temperature: 0.950000 Total energy: -721.298687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.298687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098687 (E_RNA) where: Base-Base interactions energy: -412.167 where: short stacking energy: -162.192 Base-Backbone interact. energy: 2.031 local terms energy: -177.962095 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -707.919679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.919679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.919679 (E_RNA) where: Base-Base interactions energy: -412.521 where: short stacking energy: -161.495 Base-Backbone interact. energy: 2.037 local terms energy: -171.435216 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -8.791 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -721.687298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.687298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.487298 (E_RNA) where: Base-Base interactions energy: -410.353 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.452 local terms energy: -177.683230 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: -133.200 (S_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: -709.869394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.869394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669394 (E_RNA) where: Base-Base interactions energy: -411.822 where: short stacking energy: -156.828 Base-Backbone interact. energy: 1.862 local terms energy: -166.708601 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -10.427 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: -133.200 (S_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: 468 Temperature: 1.150000 Total energy: -696.019578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.019578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.219578 (E_RNA) where: Base-Base interactions energy: -403.300 where: short stacking energy: -150.960 Base-Backbone interact. energy: 1.551 local terms energy: -166.471087 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -706.693039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.693039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.493039 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -157.657 Base-Backbone interact. energy: -1.077 local terms energy: -165.137457 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: -133.200 (S_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: 468 Temperature: 1.250000 Total energy: -697.770564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.770564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.370564 (E_RNA) where: Base-Base interactions energy: -397.794 where: short stacking energy: -151.151 Base-Backbone interact. energy: 2.687 local terms energy: -171.263644 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -12.538 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -708.357546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.357546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.757546 (E_RNA) where: Base-Base interactions energy: -404.938 where: short stacking energy: -159.768 Base-Backbone interact. energy: 1.232 local terms energy: -175.051580 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -694.009564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.009564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.409564 (E_RNA) where: Base-Base interactions energy: -396.896 where: short stacking energy: -152.804 Base-Backbone interact. energy: 2.057 local terms energy: -169.570701 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -720.747777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.747777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.547777 (E_RNA) where: Base-Base interactions energy: -408.686 where: short stacking energy: -163.322 Base-Backbone interact. energy: 1.438 local terms energy: -180.299358 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: -133.200 (S_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: 469 Temperature: 0.950000 Total energy: -721.613615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.613615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.413615 (E_RNA) where: Base-Base interactions energy: -409.122 where: short stacking energy: -161.104 Base-Backbone interact. energy: 1.985 local terms energy: -181.275978 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: -133.200 (S_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: 469 Temperature: 1.000000 Total energy: -710.165333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.165333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.165333 (E_RNA) where: Base-Base interactions energy: -411.616 where: short stacking energy: -162.820 Base-Backbone interact. energy: 2.004 local terms energy: -174.553136 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -45.407 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: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -716.898180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.898180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.898180 (E_RNA) where: Base-Base interactions energy: -416.345 where: short stacking energy: -162.834 Base-Backbone interact. energy: 1.800 local terms energy: -176.353864 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -45.828 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: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -708.634316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.634316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.434316 (E_RNA) where: Base-Base interactions energy: -398.671 where: short stacking energy: -155.826 Base-Backbone interact. energy: 1.330 local terms energy: -178.093020 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -11.534 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -717.879009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.879009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.479009 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -160.749 Base-Backbone interact. energy: 2.224 local terms energy: -178.787309 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -706.424159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.424159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.224159 (E_RNA) where: Base-Base interactions energy: -401.049 where: short stacking energy: -156.231 Base-Backbone interact. energy: 2.087 local terms energy: -174.261269 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -10.531 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: -133.200 (S_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: 469 Temperature: 1.250000 Total energy: -707.901194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.901194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.701194 (E_RNA) where: Base-Base interactions energy: -405.216 where: short stacking energy: -161.335 Base-Backbone interact. energy: 1.892 local terms energy: -171.377646 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: -133.200 (S_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: -690.911200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.911200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.311200 (E_RNA) where: Base-Base interactions energy: -394.775 where: short stacking energy: -152.624 Base-Backbone interact. energy: 1.409 local terms energy: -167.945330 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -11.861 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: -129.600 (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: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -691.781552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.781552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.781552 (E_RNA) where: Base-Base interactions energy: -398.814 where: short stacking energy: -155.559 Base-Backbone interact. energy: 1.961 local terms energy: -168.928395 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -30.856 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: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -724.159447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.159447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.959447 (E_RNA) where: Base-Base interactions energy: -416.429 where: short stacking energy: -166.102 Base-Backbone interact. energy: 1.855 local terms energy: -176.385870 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -715.876672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.876672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476672 (E_RNA) where: Base-Base interactions energy: -409.928 where: short stacking energy: -165.199 Base-Backbone interact. energy: 2.245 local terms energy: -176.793684 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -10.562 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -719.331508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.331508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.131508 (E_RNA) where: Base-Base interactions energy: -405.826 where: short stacking energy: -157.521 Base-Backbone interact. energy: 1.990 local terms energy: -182.296008 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: -133.200 (S_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: 470 Temperature: 1.050000 Total energy: -706.905768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.905768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.305768 (E_RNA) where: Base-Base interactions energy: -410.539 where: short stacking energy: -162.885 Base-Backbone interact. energy: 1.875 local terms energy: -168.641202 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -11.347 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -713.403637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.403637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.603637 (E_RNA) where: Base-Base interactions energy: -412.904 where: short stacking energy: -162.332 Base-Backbone interact. energy: 2.123 local terms energy: -174.823439 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: -127.800 (S_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: 470 Temperature: 1.150000 Total energy: -707.502323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.502323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.102323 (E_RNA) where: Base-Base interactions energy: -404.879 where: short stacking energy: -161.435 Base-Backbone interact. energy: 1.720 local terms energy: -172.943723 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -709.123407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.123407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.923407 (E_RNA) where: Base-Base interactions energy: -405.941 where: short stacking energy: -156.278 Base-Backbone interact. energy: 2.125 local terms energy: -172.106473 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: -133.200 (S_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: 470 Temperature: 1.250000 Total energy: -701.506127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.506127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.306127 (E_RNA) where: Base-Base interactions energy: -395.308 where: short stacking energy: -154.192 Base-Backbone interact. energy: 2.025 local terms energy: -175.023226 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -11.304 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: -133.200 (S_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: 470 Temperature: 1.300000 Total energy: -700.825140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.825140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.025140 (E_RNA) where: Base-Base interactions energy: -402.475 where: short stacking energy: -159.240 Base-Backbone interact. energy: 0.804 local terms energy: -171.354428 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: -127.800 (S_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: -691.602745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.602745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.602745 (E_RNA) where: Base-Base interactions energy: -399.932 where: short stacking energy: -154.250 Base-Backbone interact. energy: 1.999 local terms energy: -167.670446 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -41.816 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: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -726.219055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.219055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.019055 (E_RNA) where: Base-Base interactions energy: -414.581 where: short stacking energy: -164.237 Base-Backbone interact. energy: 2.041 local terms energy: -180.479267 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -727.825134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.825134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.625134 (E_RNA) where: Base-Base interactions energy: -418.037 where: short stacking energy: -163.954 Base-Backbone interact. energy: 1.114 local terms energy: -177.701634 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -716.405066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.405066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.205066 (E_RNA) where: Base-Base interactions energy: -410.198 where: short stacking energy: -161.785 Base-Backbone interact. energy: 2.377 local terms energy: -175.384899 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: -133.200 (S_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: -702.985471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.985471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.185471 (E_RNA) where: Base-Base interactions energy: -408.862 where: short stacking energy: -154.107 Base-Backbone interact. energy: 2.881 local terms energy: -169.204906 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -704.747914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.747914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.947914 (E_RNA) where: Base-Base interactions energy: -405.795 where: short stacking energy: -159.061 Base-Backbone interact. energy: 1.882 local terms energy: -173.035254 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: -127.800 (S_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: 471 Temperature: 1.150000 Total energy: -707.866761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.866761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.466761 (E_RNA) where: Base-Base interactions energy: -401.355 where: short stacking energy: -158.301 Base-Backbone interact. energy: 1.935 local terms energy: -177.047528 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -694.415984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.415984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.615984 (E_RNA) where: Base-Base interactions energy: -398.367 where: short stacking energy: -149.448 Base-Backbone interact. energy: 1.986 local terms energy: -170.234432 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: -127.800 (S_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: 471 Temperature: 1.250000 Total energy: -693.024520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.024520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.224520 (E_RNA) where: Base-Base interactions energy: -401.277 where: short stacking energy: -153.939 Base-Backbone interact. energy: 1.001 local terms energy: -164.947919 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -694.388698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.388698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.188698 (E_RNA) where: Base-Base interactions energy: -387.643 where: short stacking energy: -146.710 Base-Backbone interact. energy: 1.923 local terms energy: -175.468878 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: -133.200 (S_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: -692.184355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.184355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.384355 (E_RNA) where: Base-Base interactions energy: -396.454 where: short stacking energy: -158.559 Base-Backbone interact. energy: 2.155 local terms energy: -170.085542 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -8.976 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -728.025957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.025957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.825957 (E_RNA) where: Base-Base interactions energy: -419.316 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.202 local terms energy: -175.307679 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -723.919073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.919073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719073 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -162.695 Base-Backbone interact. energy: 2.018 local terms energy: -179.441672 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -715.581794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.581794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.381794 (E_RNA) where: Base-Base interactions energy: -402.976 where: short stacking energy: -156.485 Base-Backbone interact. energy: 1.939 local terms energy: -181.345198 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: -133.200 (S_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: 472 Temperature: 1.050000 Total energy: -707.137599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.137599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.337599 (E_RNA) where: Base-Base interactions energy: -410.951 where: short stacking energy: -161.198 Base-Backbone interact. energy: 2.362 local terms energy: -170.748371 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -697.486987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.486987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.686987 (E_RNA) where: Base-Base interactions energy: -403.258 where: short stacking energy: -153.103 Base-Backbone interact. energy: 2.802 local terms energy: -169.231726 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: -127.800 (S_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: -701.566343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.566343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.966343 (E_RNA) where: Base-Base interactions energy: -401.475 where: short stacking energy: -152.754 Base-Backbone interact. energy: 1.512 local terms energy: -172.003492 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: -129.600 (S_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: 472 Temperature: 1.200000 Total energy: -699.649418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.649418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.249418 (E_RNA) where: Base-Base interactions energy: -400.273 where: short stacking energy: -156.164 Base-Backbone interact. energy: 1.955 local terms energy: -169.930949 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -11.140 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: -131.400 (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: 472 Temperature: 1.250000 Total energy: -695.402745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.402745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.002745 (E_RNA) where: Base-Base interactions energy: -396.400 where: short stacking energy: -156.999 Base-Backbone interact. energy: 1.695 local terms energy: -169.297593 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -692.387071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.387071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587071 (E_RNA) where: Base-Base interactions energy: -402.031 where: short stacking energy: -156.247 Base-Backbone interact. energy: 1.064 local terms energy: -163.620778 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -11.107 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -681.189187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.189187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.989187 (E_RNA) where: Base-Base interactions energy: -391.733 where: short stacking energy: -151.006 Base-Backbone interact. energy: 1.902 local terms energy: -167.157910 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -722.048499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.048499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.848499 (E_RNA) where: Base-Base interactions energy: -409.878 where: short stacking energy: -162.281 Base-Backbone interact. energy: 2.685 local terms energy: -181.655020 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -720.658948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.658948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.458948 (E_RNA) where: Base-Base interactions energy: -411.078 where: short stacking energy: -163.999 Base-Backbone interact. energy: 2.494 local terms energy: -178.875033 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -10.664 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -724.143914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.143914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.943914 (E_RNA) where: Base-Base interactions energy: -416.600 where: short stacking energy: -164.315 Base-Backbone interact. energy: 2.054 local terms energy: -176.398009 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -9.795 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: -133.200 (S_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: 473 Temperature: 1.050000 Total energy: -706.534943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.534943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.734943 (E_RNA) where: Base-Base interactions energy: -404.080 where: short stacking energy: -157.588 Base-Backbone interact. energy: 1.576 local terms energy: -176.231004 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -703.289475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.289475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.089475 (E_RNA) where: Base-Base interactions energy: -399.975 where: short stacking energy: -163.349 Base-Backbone interact. energy: 1.870 local terms energy: -171.984635 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -699.260621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.260621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.260621 (E_RNA) where: Base-Base interactions energy: -397.308 where: short stacking energy: -155.807 Base-Backbone interact. energy: 0.693 local terms energy: -176.645760 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -698.445193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.445193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.645193 (E_RNA) where: Base-Base interactions energy: -404.367 where: short stacking energy: -151.278 Base-Backbone interact. energy: 2.067 local terms energy: -168.344728 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: -127.800 (S_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: -696.296687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.296687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.496687 (E_RNA) where: Base-Base interactions energy: -401.488 where: short stacking energy: -151.018 Base-Backbone interact. energy: 1.099 local terms energy: -168.107206 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -712.198693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.198693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.998693 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -161.002 Base-Backbone interact. energy: 2.370 local terms energy: -172.522461 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -690.013119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.013119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.013119 (E_RNA) where: Base-Base interactions energy: -398.182 where: short stacking energy: -157.048 Base-Backbone interact. energy: 2.074 local terms energy: -167.905878 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -706.979885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.979885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.179885 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -156.075 Base-Backbone interact. energy: 2.077 local terms energy: -170.241172 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -11.135 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: -127.800 (S_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: 474 Temperature: 0.950000 Total energy: -714.906713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.906713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.506713 (E_RNA) where: Base-Base interactions energy: -404.999 where: short stacking energy: -160.491 Base-Backbone interact. energy: 1.993 local terms energy: -180.500774 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: -131.400 (S_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: 474 Temperature: 1.000000 Total energy: -709.170000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.170000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.770000 (E_RNA) where: Base-Base interactions energy: -409.756 where: short stacking energy: -158.076 Base-Backbone interact. energy: 2.039 local terms energy: -170.053162 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -9.033 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -717.729603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.729603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.329603 (E_RNA) where: Base-Base interactions energy: -413.595 where: short stacking energy: -161.779 Base-Backbone interact. energy: 1.848 local terms energy: -174.583420 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -705.042597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.042597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.242597 (E_RNA) where: Base-Base interactions energy: -411.202 where: short stacking energy: -158.653 Base-Backbone interact. energy: 0.705 local terms energy: -166.746165 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -698.891855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.891855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.891855 (E_RNA) where: Base-Base interactions energy: -405.111 where: short stacking energy: -158.575 Base-Backbone interact. energy: 1.994 local terms energy: -169.774890 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -22.012 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: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -684.778490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.778490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.178490 (E_RNA) where: Base-Base interactions energy: -391.439 where: short stacking energy: -144.750 Base-Backbone interact. energy: 1.907 local terms energy: -165.646524 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -694.822833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.822833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.022833 (E_RNA) where: Base-Base interactions energy: -392.864 where: short stacking energy: -153.116 Base-Backbone interact. energy: 1.270 local terms energy: -175.428665 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -689.751033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.751033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.551033 (E_RNA) where: Base-Base interactions energy: -399.818 where: short stacking energy: -151.319 Base-Backbone interact. energy: 2.242 local terms energy: -158.975176 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -692.124399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.124399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.124399 (E_RNA) where: Base-Base interactions energy: -396.144 where: short stacking energy: -152.282 Base-Backbone interact. energy: 2.022 local terms energy: -172.002799 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -28.986 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: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -706.423261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.423261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623261 (E_RNA) where: Base-Base interactions energy: -403.446 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.047 local terms energy: -175.130323 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: -127.800 (S_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: 475 Temperature: 0.950000 Total energy: -719.161398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.161398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.961398 (E_RNA) where: Base-Base interactions energy: -408.267 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.950 local terms energy: -176.744749 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -715.297522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.297522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.097522 (E_RNA) where: Base-Base interactions energy: -414.778 where: short stacking energy: -158.844 Base-Backbone interact. energy: 1.969 local terms energy: -169.288290 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -714.683696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.683696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.483696 (E_RNA) where: Base-Base interactions energy: -405.596 where: short stacking energy: -154.053 Base-Backbone interact. energy: 1.832 local terms energy: -177.719738 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -719.865135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.865135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.265135 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -163.789 Base-Backbone interact. energy: 1.880 local terms energy: -177.795109 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -700.665662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.665662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.865662 (E_RNA) where: Base-Base interactions energy: -402.230 where: short stacking energy: -158.975 Base-Backbone interact. energy: 1.889 local terms energy: -172.525015 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -698.100301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.100301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.300301 (E_RNA) where: Base-Base interactions energy: -398.084 where: short stacking energy: -152.251 Base-Backbone interact. energy: 1.984 local terms energy: -174.200522 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: -127.800 (S_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: -696.827533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.827533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.627533 (E_RNA) where: Base-Base interactions energy: -392.302 where: short stacking energy: -153.051 Base-Backbone interact. energy: 1.453 local terms energy: -172.778781 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: -133.200 (S_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: 475 Temperature: 1.300000 Total energy: -701.484229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.484229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.884229 (E_RNA) where: Base-Base interactions energy: -395.773 where: short stacking energy: -154.703 Base-Backbone interact. energy: 1.976 local terms energy: -178.086908 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -693.845584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.845584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.045584 (E_RNA) where: Base-Base interactions energy: -398.860 where: short stacking energy: -146.775 Base-Backbone interact. energy: 1.825 local terms energy: -169.010628 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -722.816769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.816769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.616769 (E_RNA) where: Base-Base interactions energy: -410.028 where: short stacking energy: -161.063 Base-Backbone interact. energy: 2.073 local terms energy: -181.662551 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -700.380986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.380986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.380986 (E_RNA) where: Base-Base interactions energy: -401.623 where: short stacking energy: -156.446 Base-Backbone interact. energy: 1.902 local terms energy: -174.659335 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -10.477 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -726.783375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.783375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.583375 (E_RNA) where: Base-Base interactions energy: -419.204 where: short stacking energy: -168.406 Base-Backbone interact. energy: 2.052 local terms energy: -176.430742 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: -133.200 (S_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: 476 Temperature: 1.050000 Total energy: -701.119515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.119515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.319515 (E_RNA) where: Base-Base interactions energy: -404.914 where: short stacking energy: -159.747 Base-Backbone interact. energy: 1.175 local terms energy: -169.580866 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -717.991071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.991071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.791071 (E_RNA) where: Base-Base interactions energy: -411.779 where: short stacking energy: -159.299 Base-Backbone interact. energy: 1.284 local terms energy: -174.295907 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -703.346332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.346332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.546332 (E_RNA) where: Base-Base interactions energy: -405.672 where: short stacking energy: -161.651 Base-Backbone interact. energy: 2.011 local terms energy: -171.885698 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -697.738282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.738282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.538282 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -153.907 Base-Backbone interact. energy: 2.069 local terms energy: -170.368488 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -703.057931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.057931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.857931 (E_RNA) where: Base-Base interactions energy: -404.113 where: short stacking energy: -153.286 Base-Backbone interact. energy: 2.093 local terms energy: -167.838736 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: -133.200 (S_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: 476 Temperature: 1.300000 Total energy: -691.093529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.093529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.293529 (E_RNA) where: Base-Base interactions energy: -399.844 where: short stacking energy: -161.086 Base-Backbone interact. energy: 1.719 local terms energy: -165.168602 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -4.552 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -696.879007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.879007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.279007 (E_RNA) where: Base-Base interactions energy: -397.487 where: short stacking energy: -150.901 Base-Backbone interact. energy: 1.923 local terms energy: -171.714669 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -726.008270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.008270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.808270 (E_RNA) where: Base-Base interactions energy: -411.533 where: short stacking energy: -162.740 Base-Backbone interact. energy: 1.869 local terms energy: -183.143539 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -719.540911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.540911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.140911 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -164.703 Base-Backbone interact. energy: 1.919 local terms energy: -181.106145 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -711.916250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.916250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.916250 (E_RNA) where: Base-Base interactions energy: -410.020 where: short stacking energy: -157.727 Base-Backbone interact. energy: 1.900 local terms energy: -177.795702 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -30.198 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: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -719.578414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.578414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.378414 (E_RNA) where: Base-Base interactions energy: -408.877 where: short stacking energy: -165.531 Base-Backbone interact. energy: 2.926 local terms energy: -180.427954 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: -133.200 (S_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: 477 Temperature: 1.100000 Total energy: -710.063785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.063785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.663785 (E_RNA) where: Base-Base interactions energy: -403.783 where: short stacking energy: -160.782 Base-Backbone interact. energy: 1.862 local terms energy: -176.743150 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -701.512078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.512078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.512078 (E_RNA) where: Base-Base interactions energy: -411.629 where: short stacking energy: -162.073 Base-Backbone interact. energy: 1.967 local terms energy: -165.850089 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -39.835 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: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -695.167491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.167491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.367491 (E_RNA) where: Base-Base interactions energy: -389.056 where: short stacking energy: -149.481 Base-Backbone interact. energy: 1.406 local terms energy: -179.717667 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -703.687279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.687279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.087279 (E_RNA) where: Base-Base interactions energy: -405.808 where: short stacking energy: -162.421 Base-Backbone interact. energy: 1.444 local terms energy: -169.722666 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: -129.600 (S_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: 477 Temperature: 1.300000 Total energy: -696.923046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.923046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.723046 (E_RNA) where: Base-Base interactions energy: -398.116 where: short stacking energy: -153.087 Base-Backbone interact. energy: 2.621 local terms energy: -168.228493 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -692.381858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.381858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.181858 (E_RNA) where: Base-Base interactions energy: -393.631 where: short stacking energy: -148.555 Base-Backbone interact. energy: 2.343 local terms energy: -167.893653 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -724.572445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.572445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.372445 (E_RNA) where: Base-Base interactions energy: -410.883 where: short stacking energy: -166.800 Base-Backbone interact. energy: 1.758 local terms energy: -182.247505 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: -133.200 (S_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: 478 Temperature: 0.950000 Total energy: -720.622454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.622454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.422454 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -158.008 Base-Backbone interact. energy: 1.975 local terms energy: -183.237931 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -724.853727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.853727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.653727 (E_RNA) where: Base-Base interactions energy: -414.166 where: short stacking energy: -163.089 Base-Backbone interact. energy: 1.833 local terms energy: -179.321165 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: -133.200 (S_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: 478 Temperature: 1.050000 Total energy: -707.378470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.378470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.578470 (E_RNA) where: Base-Base interactions energy: -405.585 where: short stacking energy: -152.087 Base-Backbone interact. energy: 1.709 local terms energy: -175.702404 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -706.928611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.928611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.128611 (E_RNA) where: Base-Base interactions energy: -408.250 where: short stacking energy: -158.654 Base-Backbone interact. energy: 0.714 local terms energy: -171.592973 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -697.652825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.652825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.852825 (E_RNA) where: Base-Base interactions energy: -403.325 where: short stacking energy: -154.932 Base-Backbone interact. energy: 1.114 local terms energy: -167.641582 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -12.428 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -696.510336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.510336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.710336 (E_RNA) where: Base-Base interactions energy: -400.568 where: short stacking energy: -150.663 Base-Backbone interact. energy: 0.844 local terms energy: -168.986354 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: -127.800 (S_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: 478 Temperature: 1.250000 Total energy: -696.640079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.640079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.240079 (E_RNA) where: Base-Base interactions energy: -393.967 where: short stacking energy: -148.593 Base-Backbone interact. energy: 1.901 local terms energy: -173.173516 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -694.748334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.748334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.748334 (E_RNA) where: Base-Base interactions energy: -395.786 where: short stacking energy: -154.586 Base-Backbone interact. energy: 1.476 local terms energy: -174.438573 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -684.752412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.752412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.952412 (E_RNA) where: Base-Base interactions energy: -393.872 where: short stacking energy: -151.850 Base-Backbone interact. energy: 2.049 local terms energy: -165.128862 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -729.701588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.701588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.501588 (E_RNA) where: Base-Base interactions energy: -420.031 where: short stacking energy: -168.061 Base-Backbone interact. energy: 1.649 local terms energy: -178.119158 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -11.218 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -725.626040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.626040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.226040 (E_RNA) where: Base-Base interactions energy: -413.981 where: short stacking energy: -166.261 Base-Backbone interact. energy: 1.707 local terms energy: -181.951894 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -723.580650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.580650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.180650 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -163.688 Base-Backbone interact. energy: 2.021 local terms energy: -178.881334 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -708.565311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.565311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.765311 (E_RNA) where: Base-Base interactions energy: -404.065 where: short stacking energy: -158.916 Base-Backbone interact. energy: 0.890 local terms energy: -177.590847 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -706.853460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.853460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.053460 (E_RNA) where: Base-Base interactions energy: -402.414 where: short stacking energy: -152.759 Base-Backbone interact. energy: 1.603 local terms energy: -178.242104 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -700.237382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.237382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.437382 (E_RNA) where: Base-Base interactions energy: -404.129 where: short stacking energy: -159.583 Base-Backbone interact. energy: 0.907 local terms energy: -169.215616 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -9.939 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -702.091922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.091922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.091922 (E_RNA) where: Base-Base interactions energy: -409.302 where: short stacking energy: -163.189 Base-Backbone interact. energy: 2.544 local terms energy: -169.333505 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -27.720 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: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -702.789391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.789391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.789391 (E_RNA) where: Base-Base interactions energy: -408.804 where: short stacking energy: -153.340 Base-Backbone interact. energy: 1.272 local terms energy: -169.258219 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -41.614 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: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -707.317060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.317060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.917060 (E_RNA) where: Base-Base interactions energy: -400.030 where: short stacking energy: -155.551 Base-Backbone interact. energy: 1.073 local terms energy: -176.960323 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -11.504 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: -131.400 (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: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -697.099959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.099959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.899959 (E_RNA) where: Base-Base interactions energy: -398.193 where: short stacking energy: -148.659 Base-Backbone interact. energy: 1.787 local terms energy: -167.493406 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -724.588633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.588633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.388633 (E_RNA) where: Base-Base interactions energy: -413.200 where: short stacking energy: -163.647 Base-Backbone interact. energy: 1.524 local terms energy: -179.712062 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -727.151954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.151954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.951954 (E_RNA) where: Base-Base interactions energy: -416.299 where: short stacking energy: -166.840 Base-Backbone interact. energy: 2.029 local terms energy: -179.681817 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -721.371749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.371749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.171749 (E_RNA) where: Base-Base interactions energy: -412.985 where: short stacking energy: -162.788 Base-Backbone interact. energy: 0.084 local terms energy: -175.270850 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -708.165166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.165166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.765166 (E_RNA) where: Base-Base interactions energy: -402.241 where: short stacking energy: -162.039 Base-Backbone interact. energy: 1.836 local terms energy: -176.359946 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -702.765499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.765499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.965499 (E_RNA) where: Base-Base interactions energy: -403.812 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.567 local terms energy: -170.586923 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -10.857 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -704.706736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.706736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.306736 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -159.511 Base-Backbone interact. energy: 2.745 local terms energy: -173.407217 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: -131.400 (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: 480 Temperature: 1.200000 Total energy: -697.303160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.303160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.503160 (E_RNA) where: Base-Base interactions energy: -395.969 where: short stacking energy: -150.754 Base-Backbone interact. energy: 1.382 local terms energy: -174.916880 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -699.871426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.871426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.071426 (E_RNA) where: Base-Base interactions energy: -399.816 where: short stacking energy: -159.810 Base-Backbone interact. energy: 1.991 local terms energy: -174.246624 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -691.910920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.910920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.110920 (E_RNA) where: Base-Base interactions energy: -390.729 where: short stacking energy: -154.464 Base-Backbone interact. energy: 1.488 local terms energy: -174.869804 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -9.743 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: -127.800 (S_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: 480 Temperature: 1.350000 Total energy: -692.654861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.654861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.454861 (E_RNA) where: Base-Base interactions energy: -389.371 where: short stacking energy: -143.589 Base-Backbone interact. energy: 1.994 local terms energy: -172.077796 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -726.538811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.538811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.338811 (E_RNA) where: Base-Base interactions energy: -414.915 where: short stacking energy: -166.084 Base-Backbone interact. energy: 1.533 local terms energy: -179.956873 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: -133.200 (S_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: 481 Temperature: 0.950000 Total energy: -727.087168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.087168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.887168 (E_RNA) where: Base-Base interactions energy: -415.407 where: short stacking energy: -164.444 Base-Backbone interact. energy: 2.305 local terms energy: -180.784624 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: -133.200 (S_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: 481 Temperature: 1.000000 Total energy: -715.952816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.952816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.952816 (E_RNA) where: Base-Base interactions energy: -414.021 where: short stacking energy: -160.352 Base-Backbone interact. energy: 2.006 local terms energy: -177.937331 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -47.525 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: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -707.998600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.998600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.198600 (E_RNA) where: Base-Base interactions energy: -408.413 where: short stacking energy: -157.380 Base-Backbone interact. energy: 0.748 local terms energy: -172.534017 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -704.319939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.319939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.919939 (E_RNA) where: Base-Base interactions energy: -400.882 where: short stacking energy: -156.762 Base-Backbone interact. energy: 2.166 local terms energy: -174.204366 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -10.583 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -704.841682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.841682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.841682 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -153.316 Base-Backbone interact. energy: 1.281 local terms energy: -174.358998 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -28.690 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: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -705.106609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.106609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.706609 (E_RNA) where: Base-Base interactions energy: -402.596 where: short stacking energy: -155.180 Base-Backbone interact. energy: 0.333 local terms energy: -171.443842 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -11.595 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -698.377697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.377697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.377697 (E_RNA) where: Base-Base interactions energy: -402.143 where: short stacking energy: -151.462 Base-Backbone interact. energy: 2.205 local terms energy: -172.439445 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -45.205 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: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -702.776862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.776862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.776862 (E_RNA) where: Base-Base interactions energy: -401.427 where: short stacking energy: -160.732 Base-Backbone interact. energy: 1.447 local terms energy: -176.796864 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -29.130 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: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -688.444541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.444541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.244541 (E_RNA) where: Base-Base interactions energy: -389.344 where: short stacking energy: -148.994 Base-Backbone interact. energy: 2.079 local terms energy: -167.979554 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: -133.200 (S_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: -729.621534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.621534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.421534 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -168.477 Base-Backbone interact. energy: 1.970 local terms energy: -179.978913 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -720.321480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.321480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.121480 (E_RNA) where: Base-Base interactions energy: -412.240 where: short stacking energy: -163.230 Base-Backbone interact. energy: 1.989 local terms energy: -176.870451 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -706.462591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.462591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.662591 (E_RNA) where: Base-Base interactions energy: -402.644 where: short stacking energy: -160.225 Base-Backbone interact. energy: 0.388 local terms energy: -176.406353 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: -127.800 (S_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: -722.336315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.336315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.136315 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -164.074 Base-Backbone interact. energy: 0.324 local terms energy: -179.168418 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -701.741754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.741754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.941754 (E_RNA) where: Base-Base interactions energy: -400.701 where: short stacking energy: -159.363 Base-Backbone interact. energy: 0.690 local terms energy: -173.930729 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: -127.800 (S_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: 482 Temperature: 1.150000 Total energy: -698.265210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.265210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.865210 (E_RNA) where: Base-Base interactions energy: -395.615 where: short stacking energy: -155.245 Base-Backbone interact. energy: 2.147 local terms energy: -173.397112 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -12.304 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -707.394132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.394132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.194132 (E_RNA) where: Base-Base interactions energy: -403.997 where: short stacking energy: -153.136 Base-Backbone interact. energy: 1.983 local terms energy: -172.179193 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -696.690059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.690059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.890059 (E_RNA) where: Base-Base interactions energy: -402.489 where: short stacking energy: -157.380 Base-Backbone interact. energy: 1.992 local terms energy: -168.393454 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -41.324 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -690.983831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.983831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.383831 (E_RNA) where: Base-Base interactions energy: -395.276 where: short stacking energy: -154.664 Base-Backbone interact. energy: 1.500 local terms energy: -167.607888 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -10.326 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: -129.600 (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: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -699.795203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.795203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.395203 (E_RNA) where: Base-Base interactions energy: -399.774 where: short stacking energy: -155.186 Base-Backbone interact. energy: 0.533 local terms energy: -169.154679 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -729.753001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.753001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.553001 (E_RNA) where: Base-Base interactions energy: -417.705 where: short stacking energy: -166.830 Base-Backbone interact. energy: 2.034 local terms energy: -180.882233 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -722.830866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.830866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.630866 (E_RNA) where: Base-Base interactions energy: -411.390 where: short stacking energy: -159.430 Base-Backbone interact. energy: 1.807 local terms energy: -180.047957 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -702.270853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.270853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.470853 (E_RNA) where: Base-Base interactions energy: -399.893 where: short stacking energy: -156.538 Base-Backbone interact. energy: 0.649 local terms energy: -175.226362 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: -127.800 (S_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: 483 Temperature: 1.050000 Total energy: -717.676357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.676357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476357 (E_RNA) where: Base-Base interactions energy: -411.947 where: short stacking energy: -161.701 Base-Backbone interact. energy: 2.021 local terms energy: -174.550918 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: -133.200 (S_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: -720.484557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.484557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.284557 (E_RNA) where: Base-Base interactions energy: -411.323 where: short stacking energy: -164.776 Base-Backbone interact. energy: 1.879 local terms energy: -177.840475 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -707.786936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.786936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.986936 (E_RNA) where: Base-Base interactions energy: -408.868 where: short stacking energy: -161.129 Base-Backbone interact. energy: 1.396 local terms energy: -172.514016 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -705.366595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.366595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.966595 (E_RNA) where: Base-Base interactions energy: -398.210 where: short stacking energy: -154.727 Base-Backbone interact. energy: 2.170 local terms energy: -177.926454 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -697.658489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.658489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.258489 (E_RNA) where: Base-Base interactions energy: -397.312 where: short stacking energy: -150.041 Base-Backbone interact. energy: 1.798 local terms energy: -170.743635 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -693.571267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.571267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.571267 (E_RNA) where: Base-Base interactions energy: -404.883 where: short stacking energy: -156.536 Base-Backbone interact. energy: 1.738 local terms energy: -164.426736 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -21.418 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: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -688.233661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.233661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.233661 (E_RNA) where: Base-Base interactions energy: -395.446 where: short stacking energy: -150.163 Base-Backbone interact. energy: 2.884 local terms energy: -169.671706 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -12.043 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -29.442 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: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -725.714120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.714120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514120 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -164.544 Base-Backbone interact. energy: 0.922 local terms energy: -180.679898 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -720.027518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.027518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.827518 (E_RNA) where: Base-Base interactions energy: -410.481 where: short stacking energy: -161.345 Base-Backbone interact. energy: 2.030 local terms energy: -178.377040 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: -133.200 (S_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: 484 Temperature: 1.000000 Total energy: -714.961080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.961080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.561080 (E_RNA) where: Base-Base interactions energy: -405.254 where: short stacking energy: -160.606 Base-Backbone interact. energy: 1.973 local terms energy: -180.279681 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -700.217055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.217055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.017055 (E_RNA) where: Base-Base interactions energy: -402.323 where: short stacking energy: -151.909 Base-Backbone interact. energy: 1.011 local terms energy: -174.704846 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -42.370 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: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -705.471819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.471819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.671819 (E_RNA) where: Base-Base interactions energy: -407.006 where: short stacking energy: -159.969 Base-Backbone interact. energy: 2.217 local terms energy: -172.882918 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -717.217797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.217797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.017797 (E_RNA) where: Base-Base interactions energy: -413.949 where: short stacking energy: -162.353 Base-Backbone interact. energy: 1.932 local terms energy: -172.000911 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -11.158 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: -133.200 (S_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: 484 Temperature: 1.200000 Total energy: -701.738309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.738309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.338309 (E_RNA) where: Base-Base interactions energy: -401.303 where: short stacking energy: -152.505 Base-Backbone interact. energy: 1.946 local terms energy: -170.981061 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -10.242 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -706.359311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.359311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.159311 (E_RNA) where: Base-Base interactions energy: -402.961 where: short stacking energy: -156.735 Base-Backbone interact. energy: 2.038 local terms energy: -172.236269 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -694.843527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.843527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.243527 (E_RNA) where: Base-Base interactions energy: -401.250 where: short stacking energy: -152.567 Base-Backbone interact. energy: 2.679 local terms energy: -166.671634 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -11.544 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: -129.600 (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: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -693.498349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.498349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498349 (E_RNA) where: Base-Base interactions energy: -390.373 where: short stacking energy: -145.582 Base-Backbone interact. energy: 1.892 local terms energy: -179.016772 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -730.614016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.614016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.414016 (E_RNA) where: Base-Base interactions energy: -420.112 where: short stacking energy: -166.135 Base-Backbone interact. energy: 1.832 local terms energy: -179.134768 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -717.519654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.519654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.319654 (E_RNA) where: Base-Base interactions energy: -412.620 where: short stacking energy: -161.257 Base-Backbone interact. energy: 1.814 local terms energy: -173.513916 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: -133.200 (S_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: 485 Temperature: 1.000000 Total energy: -712.617955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.617955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417955 (E_RNA) where: Base-Base interactions energy: -408.520 where: short stacking energy: -164.177 Base-Backbone interact. energy: 2.021 local terms energy: -172.918288 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -10.534 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: -133.200 (S_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: 485 Temperature: 1.050000 Total energy: -709.168718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.168718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.968718 (E_RNA) where: Base-Base interactions energy: -401.918 where: short stacking energy: -155.226 Base-Backbone interact. energy: 1.225 local terms energy: -175.275481 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: -133.200 (S_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: 485 Temperature: 1.100000 Total energy: -700.903884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.903884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.103884 (E_RNA) where: Base-Base interactions energy: -403.534 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.082 local terms energy: -169.488121 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: -127.800 (S_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: 485 Temperature: 1.150000 Total energy: -704.914032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.914032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.114032 (E_RNA) where: Base-Base interactions energy: -408.422 where: short stacking energy: -160.217 Base-Backbone interact. energy: 1.984 local terms energy: -170.675749 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -706.356871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.356871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.356871 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -161.399 Base-Backbone interact. energy: 1.136 local terms energy: -166.936086 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -44.652 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: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -700.747022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.747022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.947022 (E_RNA) where: Base-Base interactions energy: -402.155 where: short stacking energy: -154.546 Base-Backbone interact. energy: 2.348 local terms energy: -173.140585 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -692.403541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.403541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.603541 (E_RNA) where: Base-Base interactions energy: -396.279 where: short stacking energy: -150.531 Base-Backbone interact. energy: 2.954 local terms energy: -171.278760 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: -127.800 (S_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: 485 Temperature: 1.350000 Total energy: -702.675463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.675463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.875463 (E_RNA) where: Base-Base interactions energy: -407.119 where: short stacking energy: -155.788 Base-Backbone interact. energy: 1.618 local terms energy: -169.374153 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -723.858987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.858987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.658987 (E_RNA) where: Base-Base interactions energy: -415.044 where: short stacking energy: -165.764 Base-Backbone interact. energy: 1.398 local terms energy: -177.012836 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -720.702929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.702929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.502929 (E_RNA) where: Base-Base interactions energy: -416.496 where: short stacking energy: -165.111 Base-Backbone interact. energy: 2.164 local terms energy: -173.171543 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: -133.200 (S_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: 486 Temperature: 1.000000 Total energy: -713.892719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.892719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.692719 (E_RNA) where: Base-Base interactions energy: -402.912 where: short stacking energy: -160.593 Base-Backbone interact. energy: 1.978 local terms energy: -179.759283 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: -133.200 (S_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: 486 Temperature: 1.050000 Total energy: -714.316487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.316487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.516487 (E_RNA) where: Base-Base interactions energy: -407.955 where: short stacking energy: -163.673 Base-Backbone interact. energy: 2.051 local terms energy: -180.612147 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -701.961558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.961558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.161558 (E_RNA) where: Base-Base interactions energy: -408.464 where: short stacking energy: -157.580 Base-Backbone interact. energy: 1.021 local terms energy: -166.719020 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: -127.800 (S_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: 486 Temperature: 1.150000 Total energy: -704.350316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.350316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.150316 (E_RNA) where: Base-Base interactions energy: -405.245 where: short stacking energy: -157.307 Base-Backbone interact. energy: 2.073 local terms energy: -167.978053 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: -133.200 (S_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: 486 Temperature: 1.200000 Total energy: -699.206756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.206756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.406756 (E_RNA) where: Base-Base interactions energy: -396.676 where: short stacking energy: -149.559 Base-Backbone interact. energy: 2.092 local terms energy: -176.823187 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -695.611968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.611968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.611968 (E_RNA) where: Base-Base interactions energy: -398.734 where: short stacking energy: -152.522 Base-Backbone interact. energy: 1.966 local terms energy: -172.844309 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -46.255 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: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -686.717818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.717818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.717818 (E_RNA) where: Base-Base interactions energy: -393.915 where: short stacking energy: -154.608 Base-Backbone interact. energy: 2.372 local terms energy: -169.174494 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -689.602433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.602433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.002433 (E_RNA) where: Base-Base interactions energy: -396.097 where: short stacking energy: -149.643 Base-Backbone interact. energy: 2.688 local terms energy: -166.593437 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -9.019 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -721.387711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.387711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187711 (E_RNA) where: Base-Base interactions energy: -410.290 where: short stacking energy: -161.128 Base-Backbone interact. energy: 2.119 local terms energy: -180.016672 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -715.394030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.394030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.994030 (E_RNA) where: Base-Base interactions energy: -412.421 where: short stacking energy: -166.073 Base-Backbone interact. energy: 2.542 local terms energy: -174.115417 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. 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: -710.946051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.946051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.746051 (E_RNA) where: Base-Base interactions energy: -406.955 where: short stacking energy: -148.812 Base-Backbone interact. energy: 1.267 local terms energy: -172.058319 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -10.488 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -709.148425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.148425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.348425 (E_RNA) where: Base-Base interactions energy: -409.433 where: short stacking energy: -164.552 Base-Backbone interact. energy: 1.494 local terms energy: -173.409551 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -704.765062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.765062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.965062 (E_RNA) where: Base-Base interactions energy: -402.912 where: short stacking energy: -160.511 Base-Backbone interact. energy: 1.106 local terms energy: -175.159297 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: -127.800 (S_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: 487 Temperature: 1.150000 Total energy: -703.166349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.166349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.366349 (E_RNA) where: Base-Base interactions energy: -401.358 where: short stacking energy: -156.319 Base-Backbone interact. energy: 0.737 local terms energy: -174.745112 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -10.982 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -699.869374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.869374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.469374 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -157.656 Base-Backbone interact. energy: 2.026 local terms energy: -168.035493 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: -131.400 (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: 487 Temperature: 1.250000 Total energy: -695.758950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.758950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.758950 (E_RNA) where: Base-Base interactions energy: -402.894 where: short stacking energy: -162.704 Base-Backbone interact. energy: 0.814 local terms energy: -167.678571 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -23.708 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: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -697.625124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.625124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.625124 (E_RNA) where: Base-Base interactions energy: -400.238 where: short stacking energy: -151.657 Base-Backbone interact. energy: 2.320 local terms energy: -173.707039 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -699.559592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.559592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.759592 (E_RNA) where: Base-Base interactions energy: -398.783 where: short stacking energy: -156.253 Base-Backbone interact. energy: 1.722 local terms energy: -174.698146 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -725.113056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.113056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.913056 (E_RNA) where: Base-Base interactions energy: -414.769 where: short stacking energy: -166.791 Base-Backbone interact. energy: 2.232 local terms energy: -179.376870 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -722.265339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.265339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.065339 (E_RNA) where: Base-Base interactions energy: -413.782 where: short stacking energy: -165.924 Base-Backbone interact. energy: 2.181 local terms energy: -177.463905 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -703.309649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.309649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.909649 (E_RNA) where: Base-Base interactions energy: -399.168 where: short stacking energy: -160.429 Base-Backbone interact. energy: 2.812 local terms energy: -175.553083 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -714.296237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.296237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.896237 (E_RNA) where: Base-Base interactions energy: -409.250 where: short stacking energy: -163.607 Base-Backbone interact. energy: 1.985 local terms energy: -175.631295 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -722.607937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.607937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.407937 (E_RNA) where: Base-Base interactions energy: -412.353 where: short stacking energy: -165.024 Base-Backbone interact. energy: 2.127 local terms energy: -179.182208 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: -133.200 (S_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: 488 Temperature: 1.150000 Total energy: -699.652080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.652080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.852080 (E_RNA) where: Base-Base interactions energy: -396.318 where: short stacking energy: -156.895 Base-Backbone interact. energy: 2.015 local terms energy: -177.549419 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -690.178071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.178071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.378071 (E_RNA) where: Base-Base interactions energy: -403.179 where: short stacking energy: -162.773 Base-Backbone interact. energy: 2.013 local terms energy: -161.211287 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -7.792 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: -127.800 (S_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: 488 Temperature: 1.250000 Total energy: -698.486381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.486381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.686381 (E_RNA) where: Base-Base interactions energy: -399.480 where: short stacking energy: -149.464 Base-Backbone interact. energy: 1.983 local terms energy: -173.189319 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -717.364283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.364283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.164283 (E_RNA) where: Base-Base interactions energy: -406.370 where: short stacking energy: -155.662 Base-Backbone interact. energy: 2.062 local terms energy: -179.855931 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: -133.200 (S_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: -701.913614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.913614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.713614 (E_RNA) where: Base-Base interactions energy: -395.388 where: short stacking energy: -155.059 Base-Backbone interact. energy: 1.705 local terms energy: -175.030820 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -722.343060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.343060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.943060 (E_RNA) where: Base-Base interactions energy: -414.010 where: short stacking energy: -163.889 Base-Backbone interact. energy: 2.441 local terms energy: -179.374566 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -726.022947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.022947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.822947 (E_RNA) where: Base-Base interactions energy: -414.786 where: short stacking energy: -166.965 Base-Backbone interact. energy: 2.135 local terms energy: -180.172430 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: -133.200 (S_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: 489 Temperature: 1.000000 Total energy: -707.954275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.954275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.154275 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -158.931 Base-Backbone interact. energy: 1.776 local terms energy: -176.569593 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: -127.800 (S_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: 489 Temperature: 1.050000 Total energy: -722.654473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.654473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.454473 (E_RNA) where: Base-Base interactions energy: -414.285 where: short stacking energy: -164.354 Base-Backbone interact. energy: 2.097 local terms energy: -177.265691 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -711.900624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.900624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.700624 (E_RNA) where: Base-Base interactions energy: -407.476 where: short stacking energy: -164.920 Base-Backbone interact. energy: 2.277 local terms energy: -173.501475 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -11.083 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: -133.200 (S_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: 489 Temperature: 1.150000 Total energy: -697.682289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.682289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.082289 (E_RNA) where: Base-Base interactions energy: -400.538 where: short stacking energy: -161.168 Base-Backbone interact. energy: 2.106 local terms energy: -169.649653 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -9.244 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -699.385106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.385106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.985106 (E_RNA) where: Base-Base interactions energy: -396.658 where: short stacking energy: -154.821 Base-Backbone interact. energy: 1.962 local terms energy: -173.289605 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -10.103 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -715.008503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.008503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.608503 (E_RNA) where: Base-Base interactions energy: -407.406 where: short stacking energy: -155.910 Base-Backbone interact. energy: 2.031 local terms energy: -178.233062 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -695.797227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.797227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.997227 (E_RNA) where: Base-Base interactions energy: -399.834 where: short stacking energy: -156.064 Base-Backbone interact. energy: 1.613 local terms energy: -169.775589 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: -127.800 (S_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: -689.848316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.848316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.048316 (E_RNA) where: Base-Base interactions energy: -393.883 where: short stacking energy: -150.245 Base-Backbone interact. energy: 0.514 local terms energy: -168.679444 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -719.424906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.424906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.024906 (E_RNA) where: Base-Base interactions energy: -408.460 where: short stacking energy: -163.384 Base-Backbone interact. energy: 2.044 local terms energy: -181.608752 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -723.704518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.704518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504518 (E_RNA) where: Base-Base interactions energy: -416.237 where: short stacking energy: -163.260 Base-Backbone interact. energy: 2.503 local terms energy: -176.770613 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: -133.200 (S_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: 490 Temperature: 1.000000 Total energy: -721.985006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.985006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.785006 (E_RNA) where: Base-Base interactions energy: -408.082 where: short stacking energy: -162.301 Base-Backbone interact. energy: 2.080 local terms energy: -182.783338 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: -133.200 (S_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: 490 Temperature: 1.050000 Total energy: -705.990276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.990276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.190276 (E_RNA) where: Base-Base interactions energy: -409.684 where: short stacking energy: -162.265 Base-Backbone interact. energy: 1.870 local terms energy: -170.377081 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -704.987229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.987229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.187229 (E_RNA) where: Base-Base interactions energy: -406.666 where: short stacking energy: -156.642 Base-Backbone interact. energy: 1.617 local terms energy: -172.137724 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -712.490124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.490124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.690124 (E_RNA) where: Base-Base interactions energy: -410.021 where: short stacking energy: -153.915 Base-Backbone interact. energy: 1.512 local terms energy: -176.180964 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -718.705667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.705667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.505667 (E_RNA) where: Base-Base interactions energy: -412.257 where: short stacking energy: -159.572 Base-Backbone interact. energy: 2.061 local terms energy: -175.309556 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -695.191013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.191013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.591013 (E_RNA) where: Base-Base interactions energy: -397.738 where: short stacking energy: -150.910 Base-Backbone interact. energy: 2.043 local terms energy: -169.895571 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -11.216 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -694.465230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.465230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.665230 (E_RNA) where: Base-Base interactions energy: -398.788 where: short stacking energy: -153.223 Base-Backbone interact. energy: 1.959 local terms energy: -169.835720 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: -127.800 (S_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: 490 Temperature: 1.350000 Total energy: -699.960363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.960363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.560363 (E_RNA) where: Base-Base interactions energy: -402.459 where: short stacking energy: -153.569 Base-Backbone interact. energy: 3.831 local terms energy: -169.932409 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -721.585192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.585192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.385192 (E_RNA) where: Base-Base interactions energy: -410.699 where: short stacking energy: -162.810 Base-Backbone interact. energy: 1.702 local terms energy: -179.387948 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: -133.200 (S_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: 491 Temperature: 0.950000 Total energy: -723.342661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.342661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.142661 (E_RNA) where: Base-Base interactions energy: -411.961 where: short stacking energy: -161.703 Base-Backbone interact. energy: 1.130 local terms energy: -179.311099 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -727.820334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.820334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.620334 (E_RNA) where: Base-Base interactions energy: -417.806 where: short stacking energy: -165.348 Base-Backbone interact. energy: 1.955 local terms energy: -178.768989 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: -133.200 (S_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: 491 Temperature: 1.050000 Total energy: -701.070669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.070669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.070669 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -155.899 Base-Backbone interact. energy: 1.717 local terms energy: -174.002560 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -709.978149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.978149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.778149 (E_RNA) where: Base-Base interactions energy: -402.546 where: short stacking energy: -163.434 Base-Backbone interact. energy: 2.133 local terms energy: -176.365682 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: -133.200 (S_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: 491 Temperature: 1.150000 Total energy: -715.954941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.954941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.554941 (E_RNA) where: Base-Base interactions energy: -412.598 where: short stacking energy: -160.938 Base-Backbone interact. energy: 1.952 local terms energy: -173.908654 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -703.039960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.039960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239960 (E_RNA) where: Base-Base interactions energy: -407.439 where: short stacking energy: -155.124 Base-Backbone interact. energy: 2.717 local terms energy: -170.517257 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -687.821711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.821711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.021711 (E_RNA) where: Base-Base interactions energy: -390.665 where: short stacking energy: -148.037 Base-Backbone interact. energy: 1.921 local terms energy: -171.277947 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -710.695768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.695768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.495768 (E_RNA) where: Base-Base interactions energy: -402.023 where: short stacking energy: -157.159 Base-Backbone interact. energy: 1.990 local terms energy: -177.461998 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: -133.200 (S_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: 491 Temperature: 1.350000 Total energy: -686.811447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.811447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.011447 (E_RNA) where: Base-Base interactions energy: -398.841 where: short stacking energy: -157.323 Base-Backbone interact. energy: 2.227 local terms energy: -162.397136 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -11.255 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -724.716439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.716439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.316439 (E_RNA) where: Base-Base interactions energy: -413.872 where: short stacking energy: -163.856 Base-Backbone interact. energy: 0.975 local terms energy: -180.419432 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -724.123002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.123002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.923002 (E_RNA) where: Base-Base interactions energy: -410.954 where: short stacking energy: -163.024 Base-Backbone interact. energy: 1.856 local terms energy: -181.825356 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: -133.200 (S_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: 492 Temperature: 1.000000 Total energy: -715.057367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.057367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.857367 (E_RNA) where: Base-Base interactions energy: -409.490 where: short stacking energy: -162.569 Base-Backbone interact. energy: 1.623 local terms energy: -173.990908 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -716.946041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.946041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.546041 (E_RNA) where: Base-Base interactions energy: -405.984 where: short stacking energy: -159.623 Base-Backbone interact. energy: 2.071 local terms energy: -181.633313 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -709.068414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.068414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.668414 (E_RNA) where: Base-Base interactions energy: -403.381 where: short stacking energy: -156.856 Base-Backbone interact. energy: 1.905 local terms energy: -176.192120 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -708.723431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.723431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.323431 (E_RNA) where: Base-Base interactions energy: -411.560 where: short stacking energy: -160.759 Base-Backbone interact. energy: 2.065 local terms energy: -167.828449 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -707.816301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.816301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.416301 (E_RNA) where: Base-Base interactions energy: -409.764 where: short stacking energy: -158.190 Base-Backbone interact. energy: 2.820 local terms energy: -169.471780 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -10.243 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -698.873581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.873581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.073581 (E_RNA) where: Base-Base interactions energy: -402.400 where: short stacking energy: -151.267 Base-Backbone interact. energy: 3.113 local terms energy: -171.786848 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -694.278266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.278266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.678266 (E_RNA) where: Base-Base interactions energy: -400.673 where: short stacking energy: -158.931 Base-Backbone interact. energy: 1.880 local terms energy: -165.884819 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -10.455 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: -129.600 (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: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -700.859913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.859913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.659913 (E_RNA) where: Base-Base interactions energy: -404.674 where: short stacking energy: -159.668 Base-Backbone interact. energy: 2.078 local terms energy: -165.064755 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -8.519 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: -133.200 (S_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: 493 Temperature: 0.900000 Total energy: -732.250489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.250489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.050489 (E_RNA) where: Base-Base interactions energy: -417.610 where: short stacking energy: -166.329 Base-Backbone interact. energy: 1.858 local terms energy: -183.298818 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -708.973148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.973148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.573148 (E_RNA) where: Base-Base interactions energy: -401.869 where: short stacking energy: -162.037 Base-Backbone interact. energy: 2.195 local terms energy: -177.898394 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -10.806 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -720.617608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.617608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.417608 (E_RNA) where: Base-Base interactions energy: -409.995 where: short stacking energy: -161.747 Base-Backbone interact. energy: 2.153 local terms energy: -179.575482 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: -133.200 (S_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: 493 Temperature: 1.050000 Total energy: -720.223187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.223187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.023187 (E_RNA) where: Base-Base interactions energy: -412.580 where: short stacking energy: -165.499 Base-Backbone interact. energy: 1.932 local terms energy: -176.374602 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -9.601 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -722.733349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.733349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.933349 (E_RNA) where: Base-Base interactions energy: -414.991 where: short stacking energy: -162.720 Base-Backbone interact. energy: 1.156 local terms energy: -181.097962 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -706.122676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.122676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.922676 (E_RNA) where: Base-Base interactions energy: -401.667 where: short stacking energy: -156.561 Base-Backbone interact. energy: 1.119 local terms energy: -172.374659 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -11.485 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -713.112955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.112955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.912955 (E_RNA) where: Base-Base interactions energy: -404.468 where: short stacking energy: -159.224 Base-Backbone interact. energy: 3.904 local terms energy: -179.349334 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: -133.200 (S_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: 493 Temperature: 1.250000 Total energy: -704.221043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.221043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.021043 (E_RNA) where: Base-Base interactions energy: -401.716 where: short stacking energy: -156.023 Base-Backbone interact. energy: 2.155 local terms energy: -171.460251 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: -133.200 (S_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: 493 Temperature: 1.300000 Total energy: -702.917426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.917426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.517426 (E_RNA) where: Base-Base interactions energy: -401.245 where: short stacking energy: -157.959 Base-Backbone interact. energy: 1.938 local terms energy: -172.210333 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -696.750218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.750218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.150218 (E_RNA) where: Base-Base interactions energy: -397.673 where: short stacking energy: -160.182 Base-Backbone interact. energy: 1.795 local terms energy: -171.272249 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -8.889 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -726.088956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.088956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.888956 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -163.263 Base-Backbone interact. energy: 0.830 local terms energy: -179.334753 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. 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: -716.509442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.509442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.509442 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -160.263 Base-Backbone interact. energy: 2.902 local terms energy: -174.900884 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -29.578 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: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -712.242291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.242291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.642291 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -158.598 Base-Backbone interact. energy: 2.414 local terms energy: -181.188264 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -704.349621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.349621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.549621 (E_RNA) where: Base-Base interactions energy: -402.893 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.813 local terms energy: -172.843650 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -710.463385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.463385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.863385 (E_RNA) where: Base-Base interactions energy: -407.618 where: short stacking energy: -163.685 Base-Backbone interact. energy: 2.843 local terms energy: -176.088734 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -9.633 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -705.004108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.004108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.604108 (E_RNA) where: Base-Base interactions energy: -404.741 where: short stacking energy: -156.922 Base-Backbone interact. energy: 1.919 local terms energy: -170.782381 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -705.408455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.408455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.608455 (E_RNA) where: Base-Base interactions energy: -405.417 where: short stacking energy: -154.158 Base-Backbone interact. energy: 1.798 local terms energy: -173.988723 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -698.455615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.455615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.655615 (E_RNA) where: Base-Base interactions energy: -400.219 where: short stacking energy: -155.681 Base-Backbone interact. energy: 2.054 local terms energy: -172.490044 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -11.286 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -697.507907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.507907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.707907 (E_RNA) where: Base-Base interactions energy: -398.395 where: short stacking energy: -157.554 Base-Backbone interact. energy: 0.785 local terms energy: -172.097960 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: -127.800 (S_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: 494 Temperature: 1.350000 Total energy: -690.647544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.647544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.647544 (E_RNA) where: Base-Base interactions energy: -399.992 where: short stacking energy: -156.206 Base-Backbone interact. energy: 1.906 local terms energy: -166.561350 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -42.152 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: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -731.573882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.573882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.173882 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -167.684 Base-Backbone interact. energy: 1.280 local terms energy: -185.480806 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -716.030462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.030462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.430462 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -163.756 Base-Backbone interact. energy: 2.669 local terms energy: -177.694192 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -705.473368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.473368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.673368 (E_RNA) where: Base-Base interactions energy: -403.470 where: short stacking energy: -160.057 Base-Backbone interact. energy: 0.650 local terms energy: -174.853819 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -11.203 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -704.003581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.003581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.203581 (E_RNA) where: Base-Base interactions energy: -401.075 where: short stacking energy: -160.622 Base-Backbone interact. energy: 0.986 local terms energy: -176.114222 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -704.153218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.153218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.153218 (E_RNA) where: Base-Base interactions energy: -403.679 where: short stacking energy: -155.896 Base-Backbone interact. energy: 1.076 local terms energy: -175.550383 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -695.062781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.062781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262781 (E_RNA) where: Base-Base interactions energy: -397.280 where: short stacking energy: -155.322 Base-Backbone interact. energy: 2.183 local terms energy: -172.165909 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -10.302 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -43.959 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -701.669916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.669916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.069916 (E_RNA) where: Base-Base interactions energy: -404.227 where: short stacking energy: -159.355 Base-Backbone interact. energy: 1.963 local terms energy: -169.806134 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -10.791 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -697.647704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.647704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.647704 (E_RNA) where: Base-Base interactions energy: -400.897 where: short stacking energy: -152.145 Base-Backbone interact. energy: 1.209 local terms energy: -171.960159 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -41.104 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: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -695.055673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.055673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.255673 (E_RNA) where: Base-Base interactions energy: -403.730 where: short stacking energy: -161.424 Base-Backbone interact. energy: 1.817 local terms energy: -165.342726 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -11.275 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: -127.800 (S_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: 495 Temperature: 1.350000 Total energy: -688.856426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.856426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.056426 (E_RNA) where: Base-Base interactions energy: -400.270 where: short stacking energy: -155.328 Base-Backbone interact. energy: 0.995 local terms energy: -161.780957 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -714.844872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.844872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.444872 (E_RNA) where: Base-Base interactions energy: -407.804 where: short stacking energy: -156.588 Base-Backbone interact. energy: 1.792 local terms energy: -177.432469 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -715.694672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.694672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.294672 (E_RNA) where: Base-Base interactions energy: -411.972 where: short stacking energy: -151.757 Base-Backbone interact. energy: 1.340 local terms energy: -173.662837 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -718.553256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.553256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.153256 (E_RNA) where: Base-Base interactions energy: -410.928 where: short stacking energy: -164.989 Base-Backbone interact. energy: 1.655 local terms energy: -177.879987 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -704.369346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.369346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.369346 (E_RNA) where: Base-Base interactions energy: -407.778 where: short stacking energy: -162.913 Base-Backbone interact. energy: 0.672 local terms energy: -171.264164 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -712.528960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.528960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.728960 (E_RNA) where: Base-Base interactions energy: -416.987 where: short stacking energy: -157.493 Base-Backbone interact. energy: 3.163 local terms energy: -170.904698 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -9.909 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -44.055 Dist. restrs. and SS energy: -127.800 (S_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: 496 Temperature: 1.150000 Total energy: -707.786924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.786924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.986924 (E_RNA) where: Base-Base interactions energy: -410.252 where: short stacking energy: -158.330 Base-Backbone interact. energy: 1.851 local terms energy: -171.585814 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -703.053093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.053093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.853093 (E_RNA) where: Base-Base interactions energy: -398.242 where: short stacking energy: -152.214 Base-Backbone interact. energy: 2.590 local terms energy: -174.201581 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: -133.200 (S_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: 496 Temperature: 1.250000 Total energy: -688.078114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.078114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.078114 (E_RNA) where: Base-Base interactions energy: -395.844 where: short stacking energy: -148.245 Base-Backbone interact. energy: 2.113 local terms energy: -168.347639 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -25.292 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: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -691.663233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.663233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.863233 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -152.734 Base-Backbone interact. energy: 2.432 local terms energy: -168.132754 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: -127.800 (S_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: 496 Temperature: 1.350000 Total energy: -697.646022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.646022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.846022 (E_RNA) where: Base-Base interactions energy: -404.707 where: short stacking energy: -155.929 Base-Backbone interact. energy: 0.286 local terms energy: -165.424233 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -707.938150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.938150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.538150 (E_RNA) where: Base-Base interactions energy: -403.779 where: short stacking energy: -160.568 Base-Backbone interact. energy: 1.907 local terms energy: -174.666234 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -720.328080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.328080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.128080 (E_RNA) where: Base-Base interactions energy: -408.732 where: short stacking energy: -164.015 Base-Backbone interact. energy: 1.293 local terms energy: -179.689207 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -711.389509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.389509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.189509 (E_RNA) where: Base-Base interactions energy: -405.540 where: short stacking energy: -163.655 Base-Backbone interact. energy: 1.945 local terms energy: -174.594349 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: -133.200 (S_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: 497 Temperature: 1.050000 Total energy: -706.259826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.259826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.459826 (E_RNA) where: Base-Base interactions energy: -415.515 where: short stacking energy: -154.933 Base-Backbone interact. energy: 2.064 local terms energy: -165.009313 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -705.439165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.439165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.639165 (E_RNA) where: Base-Base interactions energy: -405.573 where: short stacking energy: -161.764 Base-Backbone interact. energy: 1.910 local terms energy: -173.976137 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -696.130244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.130244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.130244 (E_RNA) where: Base-Base interactions energy: -395.317 where: short stacking energy: -152.423 Base-Backbone interact. energy: 1.164 local terms energy: -175.977603 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -31.155 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: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -702.986993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.986993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.986993 (E_RNA) where: Base-Base interactions energy: -405.586 where: short stacking energy: -156.759 Base-Backbone interact. energy: 1.706 local terms energy: -173.107217 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -29.263 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: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -693.803502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.803502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.403502 (E_RNA) where: Base-Base interactions energy: -396.460 where: short stacking energy: -154.311 Base-Backbone interact. energy: 2.165 local terms energy: -168.107782 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -704.652676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.652676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.452676 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -142.922 Base-Backbone interact. energy: 1.889 local terms energy: -170.677772 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -43.529 Dist. restrs. and SS energy: -133.200 (S_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: 497 Temperature: 1.350000 Total energy: -694.205448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.205448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.405448 (E_RNA) where: Base-Base interactions energy: -400.210 where: short stacking energy: -153.685 Base-Backbone interact. energy: 1.522 local terms energy: -167.717259 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -10.805 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -718.634963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.634963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.434963 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -163.446 Base-Backbone interact. energy: 2.019 local terms energy: -176.455341 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: -133.200 (S_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: 498 Temperature: 0.950000 Total energy: -719.745091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.745091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.545091 (E_RNA) where: Base-Base interactions energy: -409.084 where: short stacking energy: -162.551 Base-Backbone interact. energy: 2.039 local terms energy: -179.499982 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -721.899318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.899318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.699318 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -165.126 Base-Backbone interact. energy: 2.235 local terms energy: -180.321563 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -10.534 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -709.762884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.762884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.362884 (E_RNA) where: Base-Base interactions energy: -405.826 where: short stacking energy: -154.760 Base-Backbone interact. energy: 3.169 local terms energy: -175.705566 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -707.358097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.358097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.558097 (E_RNA) where: Base-Base interactions energy: -416.702 where: short stacking energy: -157.870 Base-Backbone interact. energy: 1.918 local terms energy: -164.773982 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: -127.800 (S_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: 498 Temperature: 1.150000 Total energy: -697.896243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.896243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.096243 (E_RNA) where: Base-Base interactions energy: -397.060 where: short stacking energy: -148.979 Base-Backbone interact. energy: 0.895 local terms energy: -173.931298 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -11.369 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -710.389892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.389892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.989892 (E_RNA) where: Base-Base interactions energy: -405.925 where: short stacking energy: -160.759 Base-Backbone interact. energy: 1.284 local terms energy: -174.348634 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -696.979087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.979087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.179087 (E_RNA) where: Base-Base interactions energy: -407.406 where: short stacking energy: -148.230 Base-Backbone interact. energy: 3.539 local terms energy: -165.311662 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -710.911225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.911225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.511225 (E_RNA) where: Base-Base interactions energy: -404.933 where: short stacking energy: -159.096 Base-Backbone interact. energy: 0.896 local terms energy: -175.474182 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -699.279028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.279028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.879028 (E_RNA) where: Base-Base interactions energy: -398.627 where: short stacking energy: -155.625 Base-Backbone interact. energy: 2.111 local terms energy: -171.362846 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -719.435660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.435660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.235660 (E_RNA) where: Base-Base interactions energy: -412.497 where: short stacking energy: -161.809 Base-Backbone interact. energy: 1.423 local terms energy: -175.161291 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -727.376850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.376850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.176850 (E_RNA) where: Base-Base interactions energy: -413.588 where: short stacking energy: -165.231 Base-Backbone interact. energy: 1.490 local terms energy: -182.078823 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -724.140157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.140157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.940157 (E_RNA) where: Base-Base interactions energy: -413.528 where: short stacking energy: -167.438 Base-Backbone interact. energy: 2.071 local terms energy: -179.483638 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: -133.200 (S_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: -700.954272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.954272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.154272 (E_RNA) where: Base-Base interactions energy: -395.208 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.054 local terms energy: -177.892444 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -709.218548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.218548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.018548 (E_RNA) where: Base-Base interactions energy: -403.463 where: short stacking energy: -159.437 Base-Backbone interact. energy: 1.434 local terms energy: -173.989695 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -716.619282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.619282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.219282 (E_RNA) where: Base-Base interactions energy: -410.150 where: short stacking energy: -165.661 Base-Backbone interact. energy: 1.938 local terms energy: -177.007676 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -10.651 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: -131.400 (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: 499 Temperature: 1.200000 Total energy: -691.221423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.221423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.221423 (E_RNA) where: Base-Base interactions energy: -396.122 where: short stacking energy: -156.161 Base-Backbone interact. energy: 1.217 local terms energy: -170.317309 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -27.886 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: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -702.304192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.304192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.104192 (E_RNA) where: Base-Base interactions energy: -397.607 where: short stacking energy: -150.211 Base-Backbone interact. energy: 2.104 local terms energy: -173.600924 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -10.291 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: -133.200 (S_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: 499 Temperature: 1.300000 Total energy: -684.655102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.655102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.255102 (E_RNA) where: Base-Base interactions energy: -396.426 where: short stacking energy: -153.150 Base-Backbone interact. energy: 2.094 local terms energy: -158.923689 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -10.517 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -690.044631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.044631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.844631 (E_RNA) where: Base-Base interactions energy: -398.232 where: short stacking energy: -152.191 Base-Backbone interact. energy: 1.455 local terms energy: -169.067771 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -722.735482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.735482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.535482 (E_RNA) where: Base-Base interactions energy: -410.615 where: short stacking energy: -164.737 Base-Backbone interact. energy: 2.006 local terms energy: -180.926829 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -708.535099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.535099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.735099 (E_RNA) where: Base-Base interactions energy: -410.408 where: short stacking energy: -158.854 Base-Backbone interact. energy: 1.624 local terms energy: -171.950784 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -703.275013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.275013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.275013 (E_RNA) where: Base-Base interactions energy: -407.008 where: short stacking energy: -162.300 Base-Backbone interact. energy: 2.112 local terms energy: -172.378889 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -29.440 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: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -718.052158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.052158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.852158 (E_RNA) where: Base-Base interactions energy: -404.376 where: short stacking energy: -159.872 Base-Backbone interact. energy: 1.932 local terms energy: -182.407795 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -719.010520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.010520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.810520 (E_RNA) where: Base-Base interactions energy: -406.490 where: short stacking energy: -156.446 Base-Backbone interact. energy: 2.082 local terms energy: -181.402330 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -696.359301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.359301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.159301 (E_RNA) where: Base-Base interactions energy: -390.385 where: short stacking energy: -150.171 Base-Backbone interact. energy: 1.806 local terms energy: -174.580398 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -713.612080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.612080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.412080 (E_RNA) where: Base-Base interactions energy: -409.558 where: short stacking energy: -163.255 Base-Backbone interact. energy: 1.765 local terms energy: -172.618385 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: -133.200 (S_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: 500 Temperature: 1.250000 Total energy: -686.422843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.422843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.622843 (E_RNA) where: Base-Base interactions energy: -401.406 where: short stacking energy: -158.734 Base-Backbone interact. energy: 2.079 local terms energy: -159.295284 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -690.971620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.971620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.971620 (E_RNA) where: Base-Base interactions energy: -393.644 where: short stacking energy: -150.150 Base-Backbone interact. energy: 0.422 local terms energy: -171.749822 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -12.319 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -694.670538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.670538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.670538 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -156.897 Base-Backbone interact. energy: 3.277 local terms energy: -169.997963 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -9.539 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -30.710 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: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -725.075257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.075257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.875257 (E_RNA) where: Base-Base interactions energy: -413.104 where: short stacking energy: -163.996 Base-Backbone interact. energy: 1.081 local terms energy: -179.852529 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: -133.200 (S_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: -708.374475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.374475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.574475 (E_RNA) where: Base-Base interactions energy: -408.331 where: short stacking energy: -159.026 Base-Backbone interact. energy: 0.614 local terms energy: -172.856942 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -12.196 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -724.732118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.732118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.532118 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -165.521 Base-Backbone interact. energy: 1.457 local terms energy: -178.650845 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -723.443582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.443582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.043582 (E_RNA) where: Base-Base interactions energy: -411.773 where: short stacking energy: -166.566 Base-Backbone interact. energy: 1.161 local terms energy: -181.431690 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -708.319004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.319004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.319004 (E_RNA) where: Base-Base interactions energy: -407.258 where: short stacking energy: -161.114 Base-Backbone interact. energy: 1.292 local terms energy: -176.353194 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -707.947049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.947049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.547049 (E_RNA) where: Base-Base interactions energy: -407.905 where: short stacking energy: -160.317 Base-Backbone interact. energy: 2.113 local terms energy: -170.755410 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: -131.400 (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: 501 Temperature: 1.200000 Total energy: -711.469987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.469987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.069987 (E_RNA) where: Base-Base interactions energy: -407.510 where: short stacking energy: -159.497 Base-Backbone interact. energy: 1.816 local terms energy: -174.376077 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -702.905480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.905480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305480 (E_RNA) where: Base-Base interactions energy: -399.200 where: short stacking energy: -151.702 Base-Backbone interact. energy: 0.916 local terms energy: -175.021101 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: -129.600 (S_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: 501 Temperature: 1.300000 Total energy: -695.234157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.234157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.434157 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -150.951 Base-Backbone interact. energy: 1.378 local terms energy: -173.487286 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: -127.800 (S_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: 501 Temperature: 1.350000 Total energy: -694.430280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.430280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.630280 (E_RNA) where: Base-Base interactions energy: -403.134 where: short stacking energy: -157.300 Base-Backbone interact. energy: 2.059 local terms energy: -165.554330 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 8117090 moves confirmed later: 9530803 all moves confirmed: 17647893 percent of confirmed moves: 2.205987 current total energy: -697.446335 recalc. total energy: -697.446335 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 8142357 moves confirmed later: 9573200 all moves confirmed: 17715557 percent of confirmed moves: 2.214445 current total energy: -690.149740 recalc. total energy: -690.149740 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 7873419 moves confirmed later: 9181842 all moves confirmed: 17055261 percent of confirmed moves: 2.131908 current total energy: -693.262083 recalc. total energy: -693.262083 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 8302412 moves confirmed later: 9815889 all moves confirmed: 18118301 percent of confirmed moves: 2.264788 current total energy: -683.038394 recalc. total energy: -683.038394 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 7931309 moves confirmed later: 9260289 all moves confirmed: 17191598 percent of confirmed moves: 2.148950 current total energy: -658.959886 recalc. total energy: -658.959886 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 7703190 moves confirmed later: 8925138 all moves confirmed: 16628328 percent of confirmed moves: 2.078541 current total energy: -688.525096 recalc. total energy: -688.525096 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 7972518 moves confirmed later: 9329867 all moves confirmed: 17302385 percent of confirmed moves: 2.162798 current total energy: -641.781867 recalc. total energy: -641.781867 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 7982956 moves confirmed later: 9335631 all moves confirmed: 17318587 percent of confirmed moves: 2.164823 current total energy: -687.778661 recalc. total energy: -687.778661 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 7968404 moves confirmed later: 9326114 all moves confirmed: 17294518 percent of confirmed moves: 2.161815 current total energy: -660.505022 recalc. total energy: -660.505022 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 8201774 moves confirmed later: 9652258 all moves confirmed: 17854032 percent of confirmed moves: 2.231754 current total energy: -656.719662 recalc. total energy: -656.719662 Time of doing 8000000 iterations: 28266.601 seconds